Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9 7 2 117 80 15 Max 10 8 3 121 87 20 Sum 349 271 91 4285 2975 609 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 4.6341 a.u. unit-cell volume = 70.3678 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 4.634074 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 231 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0004552 k( 2) = ( 0.0000000 0.0000000 0.0942111), wk = 0.0009103 k( 3) = ( 0.0000000 0.0000000 0.1884223), wk = 0.0009103 k( 4) = ( 0.0000000 0.0000000 0.2826334), wk = 0.0009103 k( 5) = ( 0.0000000 0.0000000 0.3768446), wk = 0.0009103 k( 6) = ( 0.0000000 0.0000000 0.4710557), wk = 0.0009103 k( 7) = ( 0.0000000 0.0000000 0.5652669), wk = 0.0009103 k( 8) = ( 0.0000000 0.0888231 -0.0314037), wk = 0.0027310 k( 9) = ( 0.0000000 0.0888231 0.0628074), wk = 0.0027310 k( 10) = ( 0.0000000 0.0888231 0.1570186), wk = 0.0027310 k( 11) = ( 0.0000000 0.0888231 0.2512297), wk = 0.0027310 k( 12) = ( 0.0000000 0.0888231 0.3454409), wk = 0.0027310 k( 13) = ( 0.0000000 0.0888231 0.4396520), wk = 0.0027310 k( 14) = ( 0.0000000 0.0888231 0.5338631), wk = 0.0027310 k( 15) = ( 0.0000000 0.0888231 -0.5966706), wk = 0.0027310 k( 16) = ( 0.0000000 0.0888231 -0.5024594), wk = 0.0027310 k( 17) = ( 0.0000000 0.0888231 -0.4082483), wk = 0.0027310 k( 18) = ( 0.0000000 0.0888231 -0.3140371), wk = 0.0027310 k( 19) = ( 0.0000000 0.0888231 -0.2198260), wk = 0.0027310 k( 20) = ( 0.0000000 0.0888231 -0.1256149), wk = 0.0027310 k( 21) = ( 0.0000000 0.1776462 -0.0628074), wk = 0.0027310 k( 22) = ( 0.0000000 0.1776462 0.0314037), wk = 0.0027310 k( 23) = ( 0.0000000 0.1776462 0.1256149), wk = 0.0027310 k( 24) = ( 0.0000000 0.1776462 0.2198260), wk = 0.0027310 k( 25) = ( 0.0000000 0.1776462 0.3140371), wk = 0.0027310 k( 26) = ( 0.0000000 0.1776462 0.4082483), wk = 0.0027310 k( 27) = ( 0.0000000 0.1776462 0.5024594), wk = 0.0027310 k( 28) = ( 0.0000000 0.1776462 -0.6280743), wk = 0.0027310 k( 29) = ( 0.0000000 0.1776462 -0.5338631), wk = 0.0027310 k( 30) = ( 0.0000000 0.1776462 -0.4396520), wk = 0.0027310 k( 31) = ( 0.0000000 0.1776462 -0.3454409), wk = 0.0027310 k( 32) = ( 0.0000000 0.1776462 -0.2512297), wk = 0.0027310 k( 33) = ( 0.0000000 0.1776462 -0.1570186), wk = 0.0027310 k( 34) = ( 0.0000000 0.2664694 -0.0942111), wk = 0.0027310 k( 35) = ( 0.0000000 0.2664694 -0.0000000), wk = 0.0027310 k( 36) = ( 0.0000000 0.2664694 0.0942111), wk = 0.0027310 k( 37) = ( 0.0000000 0.2664694 0.1884223), wk = 0.0027310 k( 38) = ( 0.0000000 0.2664694 0.2826334), wk = 0.0027310 k( 39) = ( 0.0000000 0.2664694 0.3768446), wk = 0.0027310 k( 40) = ( 0.0000000 0.2664694 0.4710557), wk = 0.0027310 k( 41) = ( 0.0000000 0.2664694 -0.6594780), wk = 0.0027310 k( 42) = ( 0.0000000 0.2664694 -0.5652669), wk = 0.0027310 k( 43) = ( 0.0000000 0.2664694 -0.4710557), wk = 0.0027310 k( 44) = ( 0.0000000 0.2664694 -0.3768446), wk = 0.0027310 k( 45) = ( 0.0000000 0.2664694 -0.2826334), wk = 0.0027310 k( 46) = ( 0.0000000 0.2664694 -0.1884223), wk = 0.0027310 k( 47) = ( 0.0000000 0.3552925 -0.1256149), wk = 0.0027310 k( 48) = ( 0.0000000 0.3552925 -0.0314037), wk = 0.0027310 k( 49) = ( 0.0000000 0.3552925 0.0628074), wk = 0.0027310 k( 50) = ( 0.0000000 0.3552925 0.1570186), wk = 0.0027310 k( 51) = ( 0.0000000 0.3552925 0.2512297), wk = 0.0027310 k( 52) = ( 0.0000000 0.3552925 0.3454409), wk = 0.0027310 k( 53) = ( 0.0000000 0.3552925 0.4396520), wk = 0.0027310 k( 54) = ( 0.0000000 0.3552925 -0.6908817), wk = 0.0027310 k( 55) = ( 0.0000000 0.3552925 -0.5966706), wk = 0.0027310 k( 56) = ( 0.0000000 0.3552925 -0.5024594), wk = 0.0027310 k( 57) = ( 0.0000000 0.3552925 -0.4082483), wk = 0.0027310 k( 58) = ( 0.0000000 0.3552925 -0.3140371), wk = 0.0027310 k( 59) = ( 0.0000000 0.3552925 -0.2198260), wk = 0.0027310 k( 60) = ( 0.0000000 0.4441156 -0.1570186), wk = 0.0027310 k( 61) = ( 0.0000000 0.4441156 -0.0628074), wk = 0.0027310 k( 62) = ( 0.0000000 0.4441156 0.0314037), wk = 0.0027310 k( 63) = ( 0.0000000 0.4441156 0.1256149), wk = 0.0027310 k( 64) = ( 0.0000000 0.4441156 0.2198260), wk = 0.0027310 k( 65) = ( 0.0000000 0.4441156 0.3140371), wk = 0.0027310 k( 66) = ( 0.0000000 0.4441156 0.4082483), wk = 0.0027310 k( 67) = ( 0.0000000 0.4441156 -0.7222854), wk = 0.0027310 k( 68) = ( 0.0000000 0.4441156 -0.6280743), wk = 0.0027310 k( 69) = ( 0.0000000 0.4441156 -0.5338631), wk = 0.0027310 k( 70) = ( 0.0000000 0.4441156 -0.4396520), wk = 0.0027310 k( 71) = ( 0.0000000 0.4441156 -0.3454409), wk = 0.0027310 k( 72) = ( 0.0000000 0.4441156 -0.2512297), wk = 0.0027310 k( 73) = ( 0.0000000 0.5329387 -0.1884223), wk = 0.0027310 k( 74) = ( 0.0000000 0.5329387 -0.0942111), wk = 0.0027310 k( 75) = ( 0.0000000 0.5329387 -0.0000000), wk = 0.0027310 k( 76) = ( 0.0000000 0.5329387 0.0942111), wk = 0.0027310 k( 77) = ( 0.0000000 0.5329387 0.1884223), wk = 0.0027310 k( 78) = ( 0.0000000 0.5329387 0.2826334), wk = 0.0027310 k( 79) = ( 0.0000000 0.5329387 0.3768446), wk = 0.0027310 k( 80) = ( 0.0000000 0.5329387 -0.7536892), wk = 0.0027310 k( 81) = ( 0.0000000 0.5329387 -0.6594780), wk = 0.0027310 k( 82) = ( 0.0000000 0.5329387 -0.5652669), wk = 0.0027310 k( 83) = ( 0.0000000 0.5329387 -0.4710557), wk = 0.0027310 k( 84) = ( 0.0000000 0.5329387 -0.3768446), wk = 0.0027310 k( 85) = ( 0.0000000 0.5329387 -0.2826334), wk = 0.0027310 k( 86) = ( 0.0769231 0.1332347 -0.0942111), wk = 0.0054620 k( 87) = ( 0.0769231 0.1332347 -0.0000000), wk = 0.0027310 k( 88) = ( 0.0769231 0.1332347 0.1884223), wk = 0.0054620 k( 89) = ( 0.0769231 0.1332347 0.2826334), wk = 0.0054620 k( 90) = ( 0.0769231 0.1332347 0.3768446), wk = 0.0054620 k( 91) = ( 0.0769231 0.1332347 0.4710557), wk = 0.0054620 k( 92) = ( 0.0769231 0.1332347 -0.6594780), wk = 0.0054620 k( 93) = ( 0.0769231 0.2220578 -0.1256149), wk = 0.0054620 k( 94) = ( 0.0769231 0.2220578 -0.0314037), wk = 0.0054620 k( 95) = ( 0.0769231 0.2220578 0.0628074), wk = 0.0054620 k( 96) = ( 0.0769231 0.2220578 0.1570186), wk = 0.0054620 k( 97) = ( 0.0769231 0.2220578 0.2512297), wk = 0.0054620 k( 98) = ( 0.0769231 0.2220578 0.3454409), wk = 0.0054620 k( 99) = ( 0.0769231 0.2220578 0.4396520), wk = 0.0054620 k( 100) = ( 0.0769231 0.2220578 -0.6908817), wk = 0.0054620 k( 101) = ( 0.0769231 0.2220578 -0.5966706), wk = 0.0054620 k( 102) = ( 0.0769231 0.2220578 -0.5024594), wk = 0.0054620 k( 103) = ( 0.0769231 0.2220578 -0.4082483), wk = 0.0054620 k( 104) = ( 0.0769231 0.2220578 -0.3140371), wk = 0.0054620 k( 105) = ( 0.0769231 0.2220578 -0.2198260), wk = 0.0054620 k( 106) = ( 0.0769231 0.3108809 -0.1570186), wk = 0.0054620 k( 107) = ( 0.0769231 0.3108809 -0.0628074), wk = 0.0054620 k( 108) = ( 0.0769231 0.3108809 0.0314037), wk = 0.0054620 k( 109) = ( 0.0769231 0.3108809 0.1256149), wk = 0.0054620 k( 110) = ( 0.0769231 0.3108809 0.2198260), wk = 0.0054620 k( 111) = ( 0.0769231 0.3108809 0.3140371), wk = 0.0054620 k( 112) = ( 0.0769231 0.3108809 0.4082483), wk = 0.0054620 k( 113) = ( 0.0769231 0.3108809 -0.7222854), wk = 0.0054620 k( 114) = ( 0.0769231 0.3108809 -0.6280743), wk = 0.0054620 k( 115) = ( 0.0769231 0.3108809 -0.5338631), wk = 0.0054620 k( 116) = ( 0.0769231 0.3108809 -0.4396520), wk = 0.0054620 k( 117) = ( 0.0769231 0.3108809 -0.3454409), wk = 0.0054620 k( 118) = ( 0.0769231 0.3108809 -0.2512297), wk = 0.0054620 k( 119) = ( 0.0769231 0.3997040 -0.1884223), wk = 0.0054620 k( 120) = ( 0.0769231 0.3997040 -0.0942111), wk = 0.0054620 k( 121) = ( 0.0769231 0.3997040 -0.0000000), wk = 0.0054620 k( 122) = ( 0.0769231 0.3997040 0.0942111), wk = 0.0054620 k( 123) = ( 0.0769231 0.3997040 0.1884223), wk = 0.0054620 k( 124) = ( 0.0769231 0.3997040 0.2826334), wk = 0.0054620 k( 125) = ( 0.0769231 0.3997040 0.3768446), wk = 0.0054620 k( 126) = ( 0.0769231 0.3997040 -0.7536892), wk = 0.0054620 k( 127) = ( 0.0769231 0.3997040 -0.6594780), wk = 0.0054620 k( 128) = ( 0.0769231 0.3997040 -0.5652669), wk = 0.0054620 k( 129) = ( 0.0769231 0.3997040 -0.4710557), wk = 0.0054620 k( 130) = ( 0.0769231 0.3997040 -0.3768446), wk = 0.0054620 k( 131) = ( 0.0769231 0.3997040 -0.2826334), wk = 0.0054620 k( 132) = ( 0.0769231 0.4885272 -0.2198260), wk = 0.0054620 k( 133) = ( 0.0769231 0.4885272 -0.1256149), wk = 0.0054620 k( 134) = ( 0.0769231 0.4885272 -0.0314037), wk = 0.0054620 k( 135) = ( 0.0769231 0.4885272 0.0628074), wk = 0.0054620 k( 136) = ( 0.0769231 0.4885272 0.1570186), wk = 0.0054620 k( 137) = ( 0.0769231 0.4885272 0.2512297), wk = 0.0054620 k( 138) = ( 0.0769231 0.4885272 0.3454409), wk = 0.0054620 k( 139) = ( 0.0769231 0.4885272 -0.7850929), wk = 0.0054620 k( 140) = ( 0.0769231 0.4885272 -0.6908817), wk = 0.0054620 k( 141) = ( 0.0769231 0.4885272 -0.5966706), wk = 0.0054620 k( 142) = ( 0.0769231 0.4885272 -0.5024594), wk = 0.0054620 k( 143) = ( 0.0769231 0.4885272 -0.4082483), wk = 0.0054620 k( 144) = ( 0.0769231 0.4885272 -0.3140371), wk = 0.0054620 k( 145) = ( 0.0769231 -0.5773503 0.1570186), wk = 0.0054620 k( 146) = ( 0.0769231 -0.5773503 0.3454409), wk = 0.0054620 k( 147) = ( 0.0769231 -0.5773503 0.4396520), wk = 0.0054620 k( 148) = ( 0.0769231 -0.5773503 0.5338631), wk = 0.0054620 k( 149) = ( 0.0769231 -0.5773503 0.6280743), wk = 0.0054620 k( 150) = ( 0.0769231 -0.5773503 0.7222854), wk = 0.0054620 k( 151) = ( 0.0769231 -0.5773503 -0.4082483), wk = 0.0027310 k( 152) = ( 0.1538462 0.2664694 -0.1884223), wk = 0.0054620 k( 153) = ( 0.1538462 0.2664694 -0.0942111), wk = 0.0054620 k( 154) = ( 0.1538462 0.2664694 -0.0000000), wk = 0.0027310 k( 155) = ( 0.1538462 0.2664694 0.2826334), wk = 0.0054620 k( 156) = ( 0.1538462 0.2664694 0.3768446), wk = 0.0054620 k( 157) = ( 0.1538462 0.2664694 -0.7536892), wk = 0.0054620 k( 158) = ( 0.1538462 0.2664694 -0.6594780), wk = 0.0054620 k( 159) = ( 0.1538462 0.3552925 -0.2198260), wk = 0.0054620 k( 160) = ( 0.1538462 0.3552925 -0.1256149), wk = 0.0054620 k( 161) = ( 0.1538462 0.3552925 -0.0314037), wk = 0.0054620 k( 162) = ( 0.1538462 0.3552925 0.0628074), wk = 0.0054620 k( 163) = ( 0.1538462 0.3552925 0.1570186), wk = 0.0054620 k( 164) = ( 0.1538462 0.3552925 0.2512297), wk = 0.0054620 k( 165) = ( 0.1538462 0.3552925 0.3454409), wk = 0.0054620 k( 166) = ( 0.1538462 0.3552925 -0.7850929), wk = 0.0054620 k( 167) = ( 0.1538462 0.3552925 -0.6908817), wk = 0.0054620 k( 168) = ( 0.1538462 0.3552925 -0.5966706), wk = 0.0054620 k( 169) = ( 0.1538462 0.3552925 -0.5024594), wk = 0.0054620 k( 170) = ( 0.1538462 0.3552925 -0.4082483), wk = 0.0054620 k( 171) = ( 0.1538462 0.3552925 -0.3140371), wk = 0.0054620 k( 172) = ( 0.1538462 0.4441156 -0.2512297), wk = 0.0054620 k( 173) = ( 0.1538462 0.4441156 -0.1570186), wk = 0.0054620 k( 174) = ( 0.1538462 0.4441156 -0.0628074), wk = 0.0054620 k( 175) = ( 0.1538462 0.4441156 0.0314037), wk = 0.0054620 k( 176) = ( 0.1538462 0.4441156 0.1256149), wk = 0.0054620 k( 177) = ( 0.1538462 0.4441156 0.2198260), wk = 0.0054620 k( 178) = ( 0.1538462 0.4441156 0.3140371), wk = 0.0054620 k( 179) = ( 0.1538462 0.4441156 -0.8164966), wk = 0.0054620 k( 180) = ( 0.1538462 0.4441156 -0.7222854), wk = 0.0054620 k( 181) = ( 0.1538462 0.4441156 -0.6280743), wk = 0.0054620 k( 182) = ( 0.1538462 0.4441156 -0.5338631), wk = 0.0054620 k( 183) = ( 0.1538462 0.4441156 -0.4396520), wk = 0.0054620 k( 184) = ( 0.1538462 0.4441156 -0.3454409), wk = 0.0054620 k( 185) = ( 0.1538462 -0.6217618 0.1256149), wk = 0.0054620 k( 186) = ( 0.1538462 -0.6217618 0.2198260), wk = 0.0054620 k( 187) = ( 0.1538462 -0.6217618 0.3140371), wk = 0.0054620 k( 188) = ( 0.1538462 -0.6217618 0.4082483), wk = 0.0054620 k( 189) = ( 0.1538462 -0.6217618 0.5024594), wk = 0.0054620 k( 190) = ( 0.1538462 -0.6217618 0.5966706), wk = 0.0054620 k( 191) = ( 0.1538462 -0.6217618 0.6908817), wk = 0.0054620 k( 192) = ( 0.1538462 -0.6217618 -0.4396520), wk = 0.0054620 k( 193) = ( 0.1538462 -0.6217618 -0.3454409), wk = 0.0054620 k( 194) = ( 0.1538462 -0.6217618 -0.2512297), wk = 0.0054620 k( 195) = ( 0.1538462 -0.6217618 -0.1570186), wk = 0.0054620 k( 196) = ( 0.1538462 -0.6217618 -0.0628074), wk = 0.0054620 k( 197) = ( 0.1538462 -0.6217618 0.0314037), wk = 0.0054620 k( 198) = ( 0.2307692 0.3997040 -0.2826334), wk = 0.0054620 k( 199) = ( 0.2307692 0.3997040 -0.1884223), wk = 0.0054620 k( 200) = ( 0.2307692 0.3997040 -0.0942111), wk = 0.0054620 k( 201) = ( 0.2307692 0.3997040 -0.0000000), wk = 0.0027310 k( 202) = ( 0.2307692 0.3997040 -0.8479003), wk = 0.0054620 k( 203) = ( 0.2307692 0.3997040 -0.7536892), wk = 0.0054620 k( 204) = ( 0.2307692 0.3997040 -0.6594780), wk = 0.0054620 k( 205) = ( 0.2307692 -0.6661734 0.0942111), wk = 0.0054620 k( 206) = ( 0.2307692 -0.6661734 0.1884223), wk = 0.0054620 k( 207) = ( 0.2307692 -0.6661734 0.2826334), wk = 0.0054620 k( 208) = ( 0.2307692 -0.6661734 0.3768446), wk = 0.0054620 k( 209) = ( 0.2307692 -0.6661734 0.4710557), wk = 0.0054620 k( 210) = ( 0.2307692 -0.6661734 0.5652669), wk = 0.0054620 k( 211) = ( 0.2307692 -0.6661734 0.6594780), wk = 0.0054620 k( 212) = ( 0.2307692 -0.6661734 -0.4710557), wk = 0.0054620 k( 213) = ( 0.2307692 -0.6661734 -0.3768446), wk = 0.0054620 k( 214) = ( 0.2307692 -0.6661734 -0.2826334), wk = 0.0054620 k( 215) = ( 0.2307692 -0.6661734 -0.1884223), wk = 0.0054620 k( 216) = ( 0.2307692 -0.6661734 -0.0942111), wk = 0.0054620 k( 217) = ( 0.2307692 -0.6661734 0.0000000), wk = 0.0054620 k( 218) = ( 0.2307692 -0.5773503 0.0628074), wk = 0.0054620 k( 219) = ( 0.2307692 -0.5773503 0.1570186), wk = 0.0054620 k( 220) = ( 0.2307692 -0.5773503 0.4396520), wk = 0.0054620 k( 221) = ( 0.2307692 -0.5773503 0.5338631), wk = 0.0054620 k( 222) = ( 0.2307692 -0.5773503 0.6280743), wk = 0.0054620 k( 223) = ( 0.2307692 -0.5773503 -0.5024594), wk = 0.0054620 k( 224) = ( 0.2307692 -0.5773503 -0.4082483), wk = 0.0027310 k( 225) = ( 0.3076923 -0.6217618 0.0314037), wk = 0.0054620 k( 226) = ( 0.3076923 -0.6217618 0.1256149), wk = 0.0054620 k( 227) = ( 0.3076923 -0.6217618 0.2198260), wk = 0.0054620 k( 228) = ( 0.3076923 -0.6217618 0.3140371), wk = 0.0054620 k( 229) = ( 0.3076923 -0.6217618 0.4082483), wk = 0.0027310 k( 230) = ( 0.3076923 -0.6217618 -0.3454409), wk = 0.0054620 k( 231) = ( 0.3076923 -0.6217618 -0.2512297), wk = 0.0054620 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0004552 k( 2) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0009103 k( 3) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0009103 k( 4) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0009103 k( 5) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0009103 k( 6) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0009103 k( 7) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0009103 k( 8) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0027310 k( 9) = ( 0.0000000 0.0769231 0.0769231), wk = 0.0027310 k( 10) = ( 0.0000000 0.0769231 0.1538462), wk = 0.0027310 k( 11) = ( 0.0000000 0.0769231 0.2307692), wk = 0.0027310 k( 12) = ( 0.0000000 0.0769231 0.3076923), wk = 0.0027310 k( 13) = ( 0.0000000 0.0769231 0.3846154), wk = 0.0027310 k( 14) = ( 0.0000000 0.0769231 0.4615385), wk = 0.0027310 k( 15) = ( 0.0000000 0.0769231 -0.4615385), wk = 0.0027310 k( 16) = ( 0.0000000 0.0769231 -0.3846154), wk = 0.0027310 k( 17) = ( 0.0000000 0.0769231 -0.3076923), wk = 0.0027310 k( 18) = ( 0.0000000 0.0769231 -0.2307692), wk = 0.0027310 k( 19) = ( 0.0000000 0.0769231 -0.1538462), wk = 0.0027310 k( 20) = ( 0.0000000 0.0769231 -0.0769231), wk = 0.0027310 k( 21) = ( 0.0000000 0.1538462 0.0000000), wk = 0.0027310 k( 22) = ( 0.0000000 0.1538462 0.0769231), wk = 0.0027310 k( 23) = ( 0.0000000 0.1538462 0.1538462), wk = 0.0027310 k( 24) = ( 0.0000000 0.1538462 0.2307692), wk = 0.0027310 k( 25) = ( 0.0000000 0.1538462 0.3076923), wk = 0.0027310 k( 26) = ( 0.0000000 0.1538462 0.3846154), wk = 0.0027310 k( 27) = ( 0.0000000 0.1538462 0.4615385), wk = 0.0027310 k( 28) = ( 0.0000000 0.1538462 -0.4615385), wk = 0.0027310 k( 29) = ( 0.0000000 0.1538462 -0.3846154), wk = 0.0027310 k( 30) = ( 0.0000000 0.1538462 -0.3076923), wk = 0.0027310 k( 31) = ( 0.0000000 0.1538462 -0.2307692), wk = 0.0027310 k( 32) = ( 0.0000000 0.1538462 -0.1538462), wk = 0.0027310 k( 33) = ( 0.0000000 0.1538462 -0.0769231), wk = 0.0027310 k( 34) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0027310 k( 35) = ( 0.0000000 0.2307692 0.0769231), wk = 0.0027310 k( 36) = ( 0.0000000 0.2307692 0.1538462), wk = 0.0027310 k( 37) = ( 0.0000000 0.2307692 0.2307692), wk = 0.0027310 k( 38) = ( 0.0000000 0.2307692 0.3076923), wk = 0.0027310 k( 39) = ( 0.0000000 0.2307692 0.3846154), wk = 0.0027310 k( 40) = ( 0.0000000 0.2307692 0.4615385), wk = 0.0027310 k( 41) = ( 0.0000000 0.2307692 -0.4615385), wk = 0.0027310 k( 42) = ( 0.0000000 0.2307692 -0.3846154), wk = 0.0027310 k( 43) = ( 0.0000000 0.2307692 -0.3076923), wk = 0.0027310 k( 44) = ( 0.0000000 0.2307692 -0.2307692), wk = 0.0027310 k( 45) = ( 0.0000000 0.2307692 -0.1538462), wk = 0.0027310 k( 46) = ( 0.0000000 0.2307692 -0.0769231), wk = 0.0027310 k( 47) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0027310 k( 48) = ( 0.0000000 0.3076923 0.0769231), wk = 0.0027310 k( 49) = ( 0.0000000 0.3076923 0.1538462), wk = 0.0027310 k( 50) = ( 0.0000000 0.3076923 0.2307692), wk = 0.0027310 k( 51) = ( 0.0000000 0.3076923 0.3076923), wk = 0.0027310 k( 52) = ( 0.0000000 0.3076923 0.3846154), wk = 0.0027310 k( 53) = ( 0.0000000 0.3076923 0.4615385), wk = 0.0027310 k( 54) = ( 0.0000000 0.3076923 -0.4615385), wk = 0.0027310 k( 55) = ( 0.0000000 0.3076923 -0.3846154), wk = 0.0027310 k( 56) = ( 0.0000000 0.3076923 -0.3076923), wk = 0.0027310 k( 57) = ( 0.0000000 0.3076923 -0.2307692), wk = 0.0027310 k( 58) = ( 0.0000000 0.3076923 -0.1538462), wk = 0.0027310 k( 59) = ( 0.0000000 0.3076923 -0.0769231), wk = 0.0027310 k( 60) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0027310 k( 61) = ( 0.0000000 0.3846154 0.0769231), wk = 0.0027310 k( 62) = ( 0.0000000 0.3846154 0.1538462), wk = 0.0027310 k( 63) = ( 0.0000000 0.3846154 0.2307692), wk = 0.0027310 k( 64) = ( 0.0000000 0.3846154 0.3076923), wk = 0.0027310 k( 65) = ( 0.0000000 0.3846154 0.3846154), wk = 0.0027310 k( 66) = ( 0.0000000 0.3846154 0.4615385), wk = 0.0027310 k( 67) = ( 0.0000000 0.3846154 -0.4615385), wk = 0.0027310 k( 68) = ( 0.0000000 0.3846154 -0.3846154), wk = 0.0027310 k( 69) = ( 0.0000000 0.3846154 -0.3076923), wk = 0.0027310 k( 70) = ( 0.0000000 0.3846154 -0.2307692), wk = 0.0027310 k( 71) = ( 0.0000000 0.3846154 -0.1538462), wk = 0.0027310 k( 72) = ( 0.0000000 0.3846154 -0.0769231), wk = 0.0027310 k( 73) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0027310 k( 74) = ( 0.0000000 0.4615385 0.0769231), wk = 0.0027310 k( 75) = ( 0.0000000 0.4615385 0.1538462), wk = 0.0027310 k( 76) = ( 0.0000000 0.4615385 0.2307692), wk = 0.0027310 k( 77) = ( 0.0000000 0.4615385 0.3076923), wk = 0.0027310 k( 78) = ( 0.0000000 0.4615385 0.3846154), wk = 0.0027310 k( 79) = ( 0.0000000 0.4615385 0.4615385), wk = 0.0027310 k( 80) = ( 0.0000000 0.4615385 -0.4615385), wk = 0.0027310 k( 81) = ( 0.0000000 0.4615385 -0.3846154), wk = 0.0027310 k( 82) = ( 0.0000000 0.4615385 -0.3076923), wk = 0.0027310 k( 83) = ( 0.0000000 0.4615385 -0.2307692), wk = 0.0027310 k( 84) = ( 0.0000000 0.4615385 -0.1538462), wk = 0.0027310 k( 85) = ( 0.0000000 0.4615385 -0.0769231), wk = 0.0027310 k( 86) = ( 0.0769231 0.1538462 -0.0000000), wk = 0.0054620 k( 87) = ( 0.0769231 0.1538462 0.0769231), wk = 0.0027310 k( 88) = ( 0.0769231 0.1538462 0.2307692), wk = 0.0054620 k( 89) = ( 0.0769231 0.1538462 0.3076923), wk = 0.0054620 k( 90) = ( 0.0769231 0.1538462 0.3846154), wk = 0.0054620 k( 91) = ( 0.0769231 0.1538462 0.4615385), wk = 0.0054620 k( 92) = ( 0.0769231 0.1538462 -0.4615385), wk = 0.0054620 k( 93) = ( 0.0769231 0.2307692 0.0000000), wk = 0.0054620 k( 94) = ( 0.0769231 0.2307692 0.0769231), wk = 0.0054620 k( 95) = ( 0.0769231 0.2307692 0.1538462), wk = 0.0054620 k( 96) = ( 0.0769231 0.2307692 0.2307692), wk = 0.0054620 k( 97) = ( 0.0769231 0.2307692 0.3076923), wk = 0.0054620 k( 98) = ( 0.0769231 0.2307692 0.3846154), wk = 0.0054620 k( 99) = ( 0.0769231 0.2307692 0.4615385), wk = 0.0054620 k( 100) = ( 0.0769231 0.2307692 -0.4615385), wk = 0.0054620 k( 101) = ( 0.0769231 0.2307692 -0.3846154), wk = 0.0054620 k( 102) = ( 0.0769231 0.2307692 -0.3076923), wk = 0.0054620 k( 103) = ( 0.0769231 0.2307692 -0.2307692), wk = 0.0054620 k( 104) = ( 0.0769231 0.2307692 -0.1538462), wk = 0.0054620 k( 105) = ( 0.0769231 0.2307692 -0.0769231), wk = 0.0054620 k( 106) = ( 0.0769231 0.3076923 0.0000000), wk = 0.0054620 k( 107) = ( 0.0769231 0.3076923 0.0769231), wk = 0.0054620 k( 108) = ( 0.0769231 0.3076923 0.1538462), wk = 0.0054620 k( 109) = ( 0.0769231 0.3076923 0.2307692), wk = 0.0054620 k( 110) = ( 0.0769231 0.3076923 0.3076923), wk = 0.0054620 k( 111) = ( 0.0769231 0.3076923 0.3846154), wk = 0.0054620 k( 112) = ( 0.0769231 0.3076923 0.4615385), wk = 0.0054620 k( 113) = ( 0.0769231 0.3076923 -0.4615385), wk = 0.0054620 k( 114) = ( 0.0769231 0.3076923 -0.3846154), wk = 0.0054620 k( 115) = ( 0.0769231 0.3076923 -0.3076923), wk = 0.0054620 k( 116) = ( 0.0769231 0.3076923 -0.2307692), wk = 0.0054620 k( 117) = ( 0.0769231 0.3076923 -0.1538462), wk = 0.0054620 k( 118) = ( 0.0769231 0.3076923 -0.0769231), wk = 0.0054620 k( 119) = ( 0.0769231 0.3846154 -0.0000000), wk = 0.0054620 k( 120) = ( 0.0769231 0.3846154 0.0769231), wk = 0.0054620 k( 121) = ( 0.0769231 0.3846154 0.1538462), wk = 0.0054620 k( 122) = ( 0.0769231 0.3846154 0.2307692), wk = 0.0054620 k( 123) = ( 0.0769231 0.3846154 0.3076923), wk = 0.0054620 k( 124) = ( 0.0769231 0.3846154 0.3846154), wk = 0.0054620 k( 125) = ( 0.0769231 0.3846154 0.4615385), wk = 0.0054620 k( 126) = ( 0.0769231 0.3846154 -0.4615385), wk = 0.0054620 k( 127) = ( 0.0769231 0.3846154 -0.3846154), wk = 0.0054620 k( 128) = ( 0.0769231 0.3846154 -0.3076923), wk = 0.0054620 k( 129) = ( 0.0769231 0.3846154 -0.2307692), wk = 0.0054620 k( 130) = ( 0.0769231 0.3846154 -0.1538462), wk = 0.0054620 k( 131) = ( 0.0769231 0.3846154 -0.0769231), wk = 0.0054620 k( 132) = ( 0.0769231 0.4615385 -0.0000000), wk = 0.0054620 k( 133) = ( 0.0769231 0.4615385 0.0769231), wk = 0.0054620 k( 134) = ( 0.0769231 0.4615385 0.1538462), wk = 0.0054620 k( 135) = ( 0.0769231 0.4615385 0.2307692), wk = 0.0054620 k( 136) = ( 0.0769231 0.4615385 0.3076923), wk = 0.0054620 k( 137) = ( 0.0769231 0.4615385 0.3846154), wk = 0.0054620 k( 138) = ( 0.0769231 0.4615385 0.4615385), wk = 0.0054620 k( 139) = ( 0.0769231 0.4615385 -0.4615385), wk = 0.0054620 k( 140) = ( 0.0769231 0.4615385 -0.3846154), wk = 0.0054620 k( 141) = ( 0.0769231 0.4615385 -0.3076923), wk = 0.0054620 k( 142) = ( 0.0769231 0.4615385 -0.2307692), wk = 0.0054620 k( 143) = ( 0.0769231 0.4615385 -0.1538462), wk = 0.0054620 k( 144) = ( 0.0769231 0.4615385 -0.0769231), wk = 0.0054620 k( 145) = ( 0.0769231 -0.4615385 -0.0000000), wk = 0.0054620 k( 146) = ( 0.0769231 -0.4615385 0.1538462), wk = 0.0054620 k( 147) = ( 0.0769231 -0.4615385 0.2307692), wk = 0.0054620 k( 148) = ( 0.0769231 -0.4615385 0.3076923), wk = 0.0054620 k( 149) = ( 0.0769231 -0.4615385 0.3846154), wk = 0.0054620 k( 150) = ( 0.0769231 -0.4615385 0.4615385), wk = 0.0054620 k( 151) = ( 0.0769231 -0.4615385 -0.4615385), wk = 0.0027310 k( 152) = ( 0.1538462 0.3076923 -0.0000000), wk = 0.0054620 k( 153) = ( 0.1538462 0.3076923 0.0769231), wk = 0.0054620 k( 154) = ( 0.1538462 0.3076923 0.1538462), wk = 0.0027310 k( 155) = ( 0.1538462 0.3076923 0.3846154), wk = 0.0054620 k( 156) = ( 0.1538462 0.3076923 0.4615385), wk = 0.0054620 k( 157) = ( 0.1538462 0.3076923 -0.4615385), wk = 0.0054620 k( 158) = ( 0.1538462 0.3076923 -0.3846154), wk = 0.0054620 k( 159) = ( 0.1538462 0.3846154 0.0000000), wk = 0.0054620 k( 160) = ( 0.1538462 0.3846154 0.0769231), wk = 0.0054620 k( 161) = ( 0.1538462 0.3846154 0.1538462), wk = 0.0054620 k( 162) = ( 0.1538462 0.3846154 0.2307692), wk = 0.0054620 k( 163) = ( 0.1538462 0.3846154 0.3076923), wk = 0.0054620 k( 164) = ( 0.1538462 0.3846154 0.3846154), wk = 0.0054620 k( 165) = ( 0.1538462 0.3846154 0.4615385), wk = 0.0054620 k( 166) = ( 0.1538462 0.3846154 -0.4615385), wk = 0.0054620 k( 167) = ( 0.1538462 0.3846154 -0.3846154), wk = 0.0054620 k( 168) = ( 0.1538462 0.3846154 -0.3076923), wk = 0.0054620 k( 169) = ( 0.1538462 0.3846154 -0.2307692), wk = 0.0054620 k( 170) = ( 0.1538462 0.3846154 -0.1538462), wk = 0.0054620 k( 171) = ( 0.1538462 0.3846154 -0.0769231), wk = 0.0054620 k( 172) = ( 0.1538462 0.4615385 0.0000000), wk = 0.0054620 k( 173) = ( 0.1538462 0.4615385 0.0769231), wk = 0.0054620 k( 174) = ( 0.1538462 0.4615385 0.1538462), wk = 0.0054620 k( 175) = ( 0.1538462 0.4615385 0.2307692), wk = 0.0054620 k( 176) = ( 0.1538462 0.4615385 0.3076923), wk = 0.0054620 k( 177) = ( 0.1538462 0.4615385 0.3846154), wk = 0.0054620 k( 178) = ( 0.1538462 0.4615385 0.4615385), wk = 0.0054620 k( 179) = ( 0.1538462 0.4615385 -0.4615385), wk = 0.0054620 k( 180) = ( 0.1538462 0.4615385 -0.3846154), wk = 0.0054620 k( 181) = ( 0.1538462 0.4615385 -0.3076923), wk = 0.0054620 k( 182) = ( 0.1538462 0.4615385 -0.2307692), wk = 0.0054620 k( 183) = ( 0.1538462 0.4615385 -0.1538462), wk = 0.0054620 k( 184) = ( 0.1538462 0.4615385 -0.0769231), wk = 0.0054620 k( 185) = ( 0.1538462 -0.4615385 -0.0000000), wk = 0.0054620 k( 186) = ( 0.1538462 -0.4615385 0.0769231), wk = 0.0054620 k( 187) = ( 0.1538462 -0.4615385 0.1538462), wk = 0.0054620 k( 188) = ( 0.1538462 -0.4615385 0.2307692), wk = 0.0054620 k( 189) = ( 0.1538462 -0.4615385 0.3076923), wk = 0.0054620 k( 190) = ( 0.1538462 -0.4615385 0.3846154), wk = 0.0054620 k( 191) = ( 0.1538462 -0.4615385 0.4615385), wk = 0.0054620 k( 192) = ( 0.1538462 -0.4615385 -0.4615385), wk = 0.0054620 k( 193) = ( 0.1538462 -0.4615385 -0.3846154), wk = 0.0054620 k( 194) = ( 0.1538462 -0.4615385 -0.3076923), wk = 0.0054620 k( 195) = ( 0.1538462 -0.4615385 -0.2307692), wk = 0.0054620 k( 196) = ( 0.1538462 -0.4615385 -0.1538462), wk = 0.0054620 k( 197) = ( 0.1538462 -0.4615385 -0.0769231), wk = 0.0054620 k( 198) = ( 0.2307692 0.4615385 -0.0000000), wk = 0.0054620 k( 199) = ( 0.2307692 0.4615385 0.0769231), wk = 0.0054620 k( 200) = ( 0.2307692 0.4615385 0.1538462), wk = 0.0054620 k( 201) = ( 0.2307692 0.4615385 0.2307692), wk = 0.0027310 k( 202) = ( 0.2307692 0.4615385 -0.4615385), wk = 0.0054620 k( 203) = ( 0.2307692 0.4615385 -0.3846154), wk = 0.0054620 k( 204) = ( 0.2307692 0.4615385 -0.3076923), wk = 0.0054620 k( 205) = ( 0.2307692 -0.4615385 -0.0000000), wk = 0.0054620 k( 206) = ( 0.2307692 -0.4615385 0.0769231), wk = 0.0054620 k( 207) = ( 0.2307692 -0.4615385 0.1538462), wk = 0.0054620 k( 208) = ( 0.2307692 -0.4615385 0.2307692), wk = 0.0054620 k( 209) = ( 0.2307692 -0.4615385 0.3076923), wk = 0.0054620 k( 210) = ( 0.2307692 -0.4615385 0.3846154), wk = 0.0054620 k( 211) = ( 0.2307692 -0.4615385 0.4615385), wk = 0.0054620 k( 212) = ( 0.2307692 -0.4615385 -0.4615385), wk = 0.0054620 k( 213) = ( 0.2307692 -0.4615385 -0.3846154), wk = 0.0054620 k( 214) = ( 0.2307692 -0.4615385 -0.3076923), wk = 0.0054620 k( 215) = ( 0.2307692 -0.4615385 -0.2307692), wk = 0.0054620 k( 216) = ( 0.2307692 -0.4615385 -0.1538462), wk = 0.0054620 k( 217) = ( 0.2307692 -0.4615385 -0.0769231), wk = 0.0054620 k( 218) = ( 0.2307692 -0.3846154 -0.0000000), wk = 0.0054620 k( 219) = ( 0.2307692 -0.3846154 0.0769231), wk = 0.0054620 k( 220) = ( 0.2307692 -0.3846154 0.3076923), wk = 0.0054620 k( 221) = ( 0.2307692 -0.3846154 0.3846154), wk = 0.0054620 k( 222) = ( 0.2307692 -0.3846154 0.4615385), wk = 0.0054620 k( 223) = ( 0.2307692 -0.3846154 -0.4615385), wk = 0.0054620 k( 224) = ( 0.2307692 -0.3846154 -0.3846154), wk = 0.0027310 k( 225) = ( 0.3076923 -0.3846154 -0.0000000), wk = 0.0054620 k( 226) = ( 0.3076923 -0.3846154 0.0769231), wk = 0.0054620 k( 227) = ( 0.3076923 -0.3846154 0.1538462), wk = 0.0054620 k( 228) = ( 0.3076923 -0.3846154 0.2307692), wk = 0.0054620 k( 229) = ( 0.3076923 -0.3846154 0.3076923), wk = 0.0027310 k( 230) = ( 0.3076923 -0.3846154 -0.3076923), wk = 0.0054620 k( 231) = ( 0.3076923 -0.3846154 -0.2307692), wk = 0.0054620 Dense grid: 4285 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 2975 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 24, 16) NL pseudopotentials 0.01 Mb ( 12, 34) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 119) G-vector shells 0.00 Mb ( 55) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 24, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.02 Mb ( 34, 2, 16) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 7.99946, renormalised to 8.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 9.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 6.3 secs total energy = -61.14149101 Ry Harris-Foulkes estimate = -61.26094711 Ry estimated scf accuracy < 0.15498703 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 2.0 total cpu time spent up to now is 9.2 secs total energy = -61.15905613 Ry Harris-Foulkes estimate = -61.30489045 Ry estimated scf accuracy < 0.34161789 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.0 secs total energy = -61.22311004 Ry Harris-Foulkes estimate = -61.22322243 Ry estimated scf accuracy < 0.00029866 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 4.3 total cpu time spent up to now is 16.5 secs total energy = -61.22357329 Ry Harris-Foulkes estimate = -61.22357546 Ry estimated scf accuracy < 0.00001136 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 total cpu time spent up to now is 18.6 secs total energy = -61.22357459 Ry Harris-Foulkes estimate = -61.22357465 Ry estimated scf accuracy < 0.00000070 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs total energy = -61.22357472 Ry Harris-Foulkes estimate = -61.22357472 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 339 PWs) bands (ev): 5.7936 5.7936 13.0210 13.0210 13.0210 13.0210 13.1118 13.1118 14.5823 14.5823 14.5823 14.5823 37.7390 37.7390 42.9311 42.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0942 ( 354 PWs) bands (ev): 6.0402 6.0402 12.9512 12.9512 13.0868 13.0868 13.1636 13.1636 14.5436 14.5436 14.5530 14.5530 37.3888 37.3888 40.6575 40.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1884 ( 362 PWs) bands (ev): 6.7502 6.7502 12.7335 12.7335 13.2255 13.2255 13.3224 13.3224 14.4900 14.4900 14.5282 14.5282 35.0934 35.0934 39.0178 39.0178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2826 ( 362 PWs) bands (ev): 7.8112 7.8112 12.5347 12.5347 13.2746 13.2746 13.3937 13.3937 14.6018 14.6018 14.6670 14.6670 31.5851 31.5851 38.3190 38.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.8833 0.8833 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3768 ( 359 PWs) bands (ev): 8.9311 8.9311 12.6583 12.6583 13.1680 13.1680 13.2842 13.2842 14.9433 14.9433 15.0089 15.0089 28.1363 28.1363 37.5133 37.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4711 ( 362 PWs) bands (ev): 9.6245 9.6245 13.0182 13.0182 13.1261 13.1261 13.4682 13.4682 15.3241 15.3241 15.3842 15.3842 25.1047 25.1047 36.7865 36.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5653 ( 368 PWs) bands (ev): 9.8317 9.8317 12.9222 12.9222 13.0260 13.0260 14.5365 14.5365 15.5627 15.5627 15.6204 15.6204 23.0515 23.0515 36.3702 36.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.0314 ( 354 PWs) bands (ev): 6.0402 6.0402 12.9512 12.9512 13.0868 13.0868 13.1636 13.1636 14.5436 14.5436 14.5530 14.5530 37.3888 37.3888 40.6575 40.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.0628 ( 351 PWs) bands (ev): 6.1218 6.1218 12.8807 12.8807 13.1393 13.1393 13.2071 13.2071 14.4297 14.4297 14.6375 14.6375 37.4842 37.4842 41.3282 41.3283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.1570 ( 362 PWs) bands (ev): 6.6763 6.6763 12.6759 12.6759 13.2817 13.2817 13.3633 13.3633 14.2886 14.2886 14.6826 14.6826 36.2499 36.2499 38.7712 38.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7062 0.7062 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.2512 ( 366 PWs) bands (ev): 7.6262 7.6262 12.4408 12.4408 13.3425 13.3425 13.4744 13.4744 14.3454 14.3454 14.8071 14.8071 32.9189 32.9189 37.9177 37.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.3454 ( 367 PWs) bands (ev): 8.7603 8.7603 12.3763 12.3763 13.1892 13.1892 13.4141 13.4141 14.7757 14.7757 15.0957 15.0957 29.3855 29.3855 37.1902 37.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.4397 ( 368 PWs) bands (ev): 9.6288 9.6288 12.7677 12.7677 13.0261 13.0261 13.2692 13.2692 15.3935 15.3935 15.4591 15.4591 26.1484 26.1484 36.4607 36.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.5339 ( 370 PWs) bands (ev): 9.9570 9.9570 12.8059 12.8059 13.1324 13.1324 13.6761 13.6761 15.6183 15.6183 16.1989 16.1989 23.6137 23.6137 35.9059 35.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.5967 ( 376 PWs) bands (ev): 10.0082 10.0082 12.7881 12.7881 13.0841 13.0841 13.9963 13.9963 15.5789 15.5789 16.5931 16.5931 22.7887 22.7887 35.6307 35.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.5025 ( 368 PWs) bands (ev): 9.9006 9.9006 12.8827 12.8827 13.1376 13.1376 13.4530 13.4530 15.2968 15.2968 16.1566 16.1566 24.3443 24.3443 35.6469 35.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.4082 ( 365 PWs) bands (ev): 9.4096 9.4096 12.6445 12.6445 13.0700 13.0700 13.2862 13.2862 14.8601 14.8601 15.6021 15.6021 27.1852 27.1852 35.9119 35.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.3140 ( 366 PWs) bands (ev): 8.3899 8.3899 12.3979 12.3979 13.2487 13.2487 13.4465 13.4465 14.4326 14.4326 15.1158 15.1158 30.5499 30.5499 36.3696 36.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.2198 ( 366 PWs) bands (ev): 7.2758 7.2758 12.5523 12.5523 13.3111 13.3111 13.4386 13.4386 14.2700 14.2700 14.7726 14.7726 34.0936 34.0936 37.0155 37.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.1256 ( 357 PWs) bands (ev): 6.4416 6.4416 12.7969 12.7969 13.1948 13.1948 13.2782 13.2782 14.3934 14.3934 14.6247 14.6247 36.7177 36.7177 38.6072 38.6072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.0628 ( 362 PWs) bands (ev): 6.7502 6.7502 12.7335 12.7335 13.2255 13.2255 13.3224 13.3224 14.4900 14.4900 14.5282 14.5282 35.0934 35.0934 39.0178 39.0178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.0314 ( 362 PWs) bands (ev): 6.6763 6.6763 12.6759 12.6759 13.2817 13.2817 13.3633 13.3633 14.2886 14.2886 14.6826 14.6826 36.2499 36.2499 38.7712 38.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7062 0.7062 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.1256 ( 355 PWs) bands (ev): 7.0571 7.0571 12.4433 12.4433 13.4836 13.4836 13.5558 13.5558 14.0452 14.0452 14.7927 14.7927 36.9764 36.9764 38.6686 38.6694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.2198 ( 361 PWs) bands (ev): 7.8385 7.8385 12.1705 12.1705 13.5057 13.5057 13.7373 13.7373 14.1250 14.1250 14.9221 14.9221 34.5250 34.5250 37.1828 37.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.3140 ( 365 PWs) bands (ev): 8.8729 8.8729 11.9749 11.9749 13.1831 13.1831 13.7748 13.7748 14.7549 14.7549 15.1797 15.1797 30.9237 30.9237 36.3098 36.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.4082 ( 368 PWs) bands (ev): 9.8242 9.8242 12.0282 12.0282 12.9088 12.9088 13.6663 13.6663 15.4764 15.4764 15.7127 15.7127 27.5094 27.5094 35.2947 35.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.5025 ( 375 PWs) bands (ev): 10.3009 10.3009 12.2438 12.2438 12.9740 12.9740 13.5239 13.5239 15.6555 15.6555 16.9585 16.9585 24.5576 24.5576 34.2980 34.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.6281 ( 373 PWs) bands (ev): 10.4321 10.4321 12.3000 12.3000 13.2484 13.2484 13.4330 13.4330 15.5887 15.5887 18.0283 18.0283 22.8371 22.8371 33.4746 33.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.5339 ( 373 PWs) bands (ev): 10.4191 10.4191 12.4258 12.4258 13.0697 13.0697 13.4186 13.4186 15.2734 15.2734 17.6180 17.6180 23.8191 23.8191 32.9398 32.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.4397 ( 370 PWs) bands (ev): 10.1343 10.1343 12.4353 12.4353 12.7294 12.7294 13.5116 13.5116 14.7915 14.7915 16.6450 16.6450 26.5179 26.5179 32.7584 32.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.3454 ( 366 PWs) bands (ev): 9.2881 9.2881 12.1779 12.1779 13.0115 13.0115 13.6911 13.6911 14.2699 14.2699 15.8469 15.8469 29.8032 29.8032 32.9380 32.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.2512 ( 371 PWs) bands (ev): 8.1860 8.1860 12.3030 12.3030 13.2547 13.2547 13.7131 13.7131 14.0324 14.0324 15.2128 15.2128 33.0818 33.0818 33.7059 33.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.1570 ( 366 PWs) bands (ev): 7.2758 7.2758 12.5523 12.5523 13.3111 13.3111 13.4386 13.4386 14.2700 14.2700 14.7726 14.7726 34.0936 34.0936 37.0155 37.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.0942 ( 362 PWs) bands (ev): 7.8112 7.8112 12.5347 12.5347 13.2746 13.2746 13.3937 13.3937 14.6018 14.6018 14.6670 14.6670 31.5851 31.5851 38.3190 38.3190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.8833 0.8833 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.0000 ( 366 PWs) bands (ev): 7.6262 7.6262 12.4408 12.4408 13.3425 13.3425 13.4744 13.4744 14.3454 14.3454 14.8071 14.8071 32.9189 32.9189 37.9177 37.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.0942 ( 361 PWs) bands (ev): 7.8385 7.8385 12.1705 12.1705 13.5057 13.5057 13.7373 13.7373 14.1250 14.1250 14.9221 14.9221 34.5250 34.5250 37.1828 37.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.1884 ( 355 PWs) bands (ev): 8.3949 8.3949 11.8557 11.8557 13.6530 13.6530 14.0574 14.0574 14.1070 14.1070 15.0165 15.0165 35.9439 35.9440 36.1025 36.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.2826 ( 360 PWs) bands (ev): 9.1740 9.1740 11.5909 11.5909 13.4176 13.4176 14.2753 14.2753 14.7151 14.7151 15.2174 15.2174 32.6138 32.6138 34.8647 34.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1811 0.1811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.3768 ( 368 PWs) bands (ev): 9.9636 9.9636 11.4714 11.4714 13.1298 13.1298 14.2360 14.2360 15.5098 15.5098 15.8491 15.8491 29.1579 29.1579 33.4044 33.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.4711 ( 372 PWs) bands (ev): 10.5158 10.5158 11.5417 11.5417 12.9591 12.9591 14.0957 14.0957 15.6923 15.6923 17.4362 17.4362 25.9491 25.9491 32.0072 32.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.6595 ( 370 PWs) bands (ev): 10.8232 10.8232 11.6624 11.6624 12.9218 12.9218 13.9568 13.9568 15.6212 15.6212 19.2362 19.2362 23.4032 23.4032 30.8464 30.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.5653 ( 374 PWs) bands (ev): 10.9945 10.9945 11.8248 11.8248 12.7541 12.7541 13.8708 13.8708 15.3005 15.3005 19.4165 19.4165 23.4496 23.4496 30.0216 30.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.4711 ( 373 PWs) bands (ev): 10.9218 10.9218 12.1383 12.1383 12.3364 12.3364 13.8579 13.8579 14.8282 14.8282 18.0142 18.0142 26.0456 26.0456 29.6172 29.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.3768 ( 367 PWs) bands (ev): 10.2921 10.2921 12.0589 12.0589 12.6100 12.6100 13.8770 13.8770 14.3732 14.3732 16.8014 16.8014 28.9323 28.9323 29.9535 29.9535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.2826 ( 366 PWs) bands (ev): 9.2881 9.2881 12.1779 12.1779 13.0115 13.0115 13.6911 13.6911 14.2699 14.2699 15.8469 15.8469 29.8032 29.8032 32.9380 32.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.1884 ( 366 PWs) bands (ev): 8.3899 8.3899 12.3979 12.3979 13.2487 13.2487 13.4465 13.4465 14.4326 14.4326 15.1158 15.1158 30.5499 30.5499 36.3696 36.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.1256 ( 359 PWs) bands (ev): 8.9311 8.9311 12.6583 12.6583 13.1680 13.1680 13.2842 13.2842 14.9433 14.9433 15.0089 15.0089 28.1363 28.1363 37.5133 37.5133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.0314 ( 367 PWs) bands (ev): 8.7603 8.7603 12.3763 12.3763 13.1892 13.1892 13.4141 13.4141 14.7757 14.7757 15.0957 15.0957 29.3855 29.3855 37.1902 37.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553 0.0628 ( 365 PWs) bands (ev): 8.8729 8.8729 11.9749 11.9749 13.1831 13.1831 13.7748 13.7748 14.7549 14.7549 15.1797 15.1797 30.9237 30.9237 36.3098 36.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553 0.1570 ( 360 PWs) bands (ev): 9.1740 9.1740 11.5909 11.5909 13.4176 13.4176 14.2753 14.2753 14.7151 14.7151 15.2174 15.2174 32.6138 32.6138 34.8647 34.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1811 0.1811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553 0.2512 ( 359 PWs) bands (ev): 9.5459 9.5459 11.2698 11.2698 13.9669 13.9669 14.7225 14.7225 14.7811 14.7811 15.2611 15.2611 32.8141 32.8141 33.5387 33.5387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1135 0.1135 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553 0.3454 ( 367 PWs) bands (ev): 9.9180 9.9180 11.0742 11.0742 14.0173 14.0173 14.8700 14.8700 15.5000 15.5000 15.7695 15.7695 30.6411 30.6411 31.5840 31.5840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553 0.4397 ( 369 PWs) bands (ev): 10.2736 10.2736 11.0560 11.0560 13.7206 13.7206 14.7528 14.7528 15.7212 15.7212 17.5592 17.5592 27.6873 27.6873 29.8193 29.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.6909 ( 372 PWs) bands (ev): 10.6351 10.6351 11.1900 11.1900 13.3462 13.3462 14.5836 14.5836 15.6765 15.6765 19.7605 19.7605 24.7626 24.7626 28.5220 28.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.5967 ( 375 PWs) bands (ev): 11.0523 11.0523 11.3757 11.3757 12.9000 12.9000 14.4000 14.4000 15.3959 15.3959 21.4299 21.4299 23.0162 23.0162 27.6644 27.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.5025 ( 381 PWs) bands (ev): 11.3443 11.3443 11.6418 11.6418 12.4309 12.4309 14.1770 14.1770 15.0444 15.0444 19.7123 19.7123 25.0019 25.0019 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.4082 ( 373 PWs) bands (ev): 10.9218 10.9218 12.1383 12.1383 12.3364 12.3364 13.8579 13.8579 14.8282 14.8282 18.0142 18.0142 26.0456 26.0456 29.6172 29.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.3140 ( 370 PWs) bands (ev): 10.1343 10.1343 12.4353 12.4353 12.7294 12.7294 13.5116 13.5116 14.7915 14.7915 16.6450 16.6450 26.5179 26.5179 32.7584 32.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.2198 ( 365 PWs) bands (ev): 9.4096 9.4096 12.6445 12.6445 13.0700 13.0700 13.2862 13.2862 14.8601 14.8601 15.6021 15.6021 27.1852 27.1852 35.9119 35.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.1570 ( 362 PWs) bands (ev): 9.6245 9.6245 13.0182 13.0182 13.1261 13.1261 13.4682 13.4682 15.3241 15.3241 15.3842 15.3842 25.1047 25.1047 36.7865 36.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.0628 ( 368 PWs) bands (ev): 9.6288 9.6288 12.7677 12.7677 13.0261 13.0261 13.2692 13.2692 15.3935 15.3935 15.4591 15.4591 26.1484 26.1484 36.4607 36.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.0314 ( 368 PWs) bands (ev): 9.8242 9.8242 12.0282 12.0282 12.9088 12.9088 13.6663 13.6663 15.4764 15.4764 15.7127 15.7127 27.5094 27.5094 35.2947 35.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.1256 ( 368 PWs) bands (ev): 9.9636 9.9636 11.4714 11.4714 13.1298 13.1298 14.2360 14.2360 15.5098 15.5098 15.8491 15.8491 29.1579 29.1579 33.4044 33.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.2198 ( 367 PWs) bands (ev): 9.9180 9.9180 11.0742 11.0742 14.0173 14.0173 14.8700 14.8700 15.5000 15.5000 15.7695 15.7695 30.6411 30.6411 31.5840 31.5840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.3140 ( 363 PWs) bands (ev): 9.8680 9.8680 10.8106 10.8106 15.3575 15.3575 15.4027 15.4027 15.5029 15.5029 15.5605 15.5605 29.2971 29.2971 31.6526 31.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.4082 ( 372 PWs) bands (ev): 9.9486 9.9486 10.7234 10.7234 14.9458 14.9458 15.3323 15.3323 15.7474 15.7474 17.3776 17.3776 27.7508 27.7508 29.8140 29.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.7223 ( 366 PWs) bands (ev): 10.1903 10.1903 10.8336 10.8336 14.2953 14.2953 15.1549 15.1549 15.7592 15.7592 19.4740 19.4740 26.3062 26.3062 27.4207 27.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.6281 ( 371 PWs) bands (ev): 10.5825 10.5825 11.0932 11.0932 13.5549 13.5549 14.8602 14.8602 15.5737 15.5737 21.4536 21.4536 24.0523 24.0523 26.6977 26.6977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.5339 ( 375 PWs) bands (ev): 11.0523 11.0523 11.3757 11.3757 12.9000 12.9000 14.4000 14.4000 15.3959 15.3959 21.4299 21.4299 23.0162 23.0162 27.6644 27.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.4397 ( 374 PWs) bands (ev): 10.9945 10.9945 11.8248 11.8248 12.7541 12.7541 13.8708 13.8708 15.3005 15.3005 19.4165 19.4165 23.4496 23.4496 30.0216 30.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.3454 ( 373 PWs) bands (ev): 10.4191 10.4191 12.4258 12.4258 13.0697 13.0697 13.4186 13.4186 15.2734 15.2734 17.6180 17.6180 23.8191 23.8191 32.9398 32.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.2512 ( 368 PWs) bands (ev): 9.9006 9.9006 12.8827 12.8827 13.1376 13.1376 13.4530 13.4530 15.2968 15.2968 16.1566 16.1566 24.3443 24.3443 35.6469 35.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.1884 ( 368 PWs) bands (ev): 9.8318 9.8318 12.9222 12.9222 13.0260 13.0260 14.5365 14.5365 15.5627 15.5627 15.6204 15.6204 23.0515 23.0515 36.3702 36.3702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.0942 ( 370 PWs) bands (ev): 9.9570 9.9570 12.8059 12.8059 13.1324 13.1324 13.6761 13.6761 15.6183 15.6183 16.1989 16.1989 23.6137 23.6137 35.9059 35.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.0000 ( 375 PWs) bands (ev): 10.3009 10.3009 12.2438 12.2438 12.9740 12.9740 13.5239 13.5239 15.6555 15.6555 16.9585 16.9585 24.5576 24.5576 34.2980 34.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329 0.0942 ( 372 PWs) bands (ev): 10.5158 10.5158 11.5417 11.5417 12.9591 12.9591 14.0957 14.0957 15.6923 15.6923 17.4362 17.4362 25.9491 25.9491 32.0072 32.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329 0.1884 ( 369 PWs) bands (ev): 10.2736 10.2736 11.0560 11.0560 13.7206 13.7206 14.7528 14.7528 15.7212 15.7212 17.5592 17.5592 27.6873 27.6873 29.8193 29.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329 0.2826 ( 372 PWs) bands (ev): 9.9486 9.9486 10.7234 10.7234 14.9458 14.9458 15.3323 15.3323 15.7474 15.7474 17.3776 17.3776 27.7508 27.7508 29.8140 29.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329 0.3768 ( 379 PWs) bands (ev): 9.8013 9.8013 10.5596 10.5596 15.5687 15.5687 15.7963 15.7963 15.8785 15.8785 17.4049 17.4049 26.5678 26.5678 30.5978 30.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.7537 ( 371 PWs) bands (ev): 9.8855 9.8855 10.6004 10.6004 15.2932 15.2932 15.4941 15.4941 15.8617 15.8617 18.4957 18.4957 26.1114 26.1114 29.3051 29.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.6595 ( 366 PWs) bands (ev): 10.1903 10.1903 10.8336 10.8336 14.2953 14.2953 15.1549 15.1549 15.7592 15.7592 19.4740 19.4740 26.3062 26.3062 27.4207 27.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.5653 ( 372 PWs) bands (ev): 10.6351 10.6351 11.1900 11.1900 13.3462 13.3462 14.5836 14.5836 15.6765 15.6765 19.7605 19.7605 24.7626 24.7626 28.5220 28.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.4711 ( 370 PWs) bands (ev): 10.8232 10.8232 11.6624 11.6624 12.9218 12.9218 13.9568 13.9568 15.6212 15.6212 19.2362 19.2362 23.4032 23.4032 30.8464 30.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.3768 ( 373 PWs) bands (ev): 10.4321 10.4321 12.3000 12.3000 13.2484 13.2484 13.4330 13.4330 15.5887 15.5887 18.0283 18.0283 22.8371 22.8371 33.4746 33.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.2826 ( 376 PWs) bands (ev): 10.0082 10.0082 12.7881 12.7881 13.0841 13.0841 13.9963 13.9963 15.5789 15.5789 16.5931 16.5931 22.7887 22.7887 35.6307 35.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.0942 ( 362 PWs) bands (ev): 6.6763 6.6763 12.6759 12.6759 13.2817 13.2817 13.3633 13.3633 14.2886 14.2886 14.6826 14.6826 36.2499 36.2499 38.7712 38.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7062 0.7062 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.0000 ( 357 PWs) bands (ev): 6.4416 6.4416 12.7969 12.7969 13.1948 13.1948 13.2782 13.2782 14.3934 14.3934 14.6247 14.6247 36.7177 36.7177 38.6072 38.6072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.1884 ( 362 PWs) bands (ev): 7.3523 7.3523 12.4308 12.4308 13.3889 13.3889 13.5556 13.5556 14.1436 14.1436 14.8345 14.8345 35.2288 35.2288 36.0945 36.0945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.2826 ( 365 PWs) bands (ev): 8.3647 8.3647 12.2038 12.2038 13.2452 13.2452 13.6942 13.6942 14.2709 14.2709 15.1834 15.1834 32.0010 32.0010 35.0137 35.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.3768 ( 368 PWs) bands (ev): 9.4416 9.4416 12.1956 12.1956 12.9724 12.9724 13.5872 13.5872 14.7585 14.7585 15.7409 15.7409 28.5183 28.5183 34.5557 34.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.4711 ( 370 PWs) bands (ev): 10.1054 10.1054 12.5076 12.5076 12.8761 12.8761 13.4375 13.4375 15.2615 15.2615 16.5238 16.5238 25.3941 25.3941 34.3548 34.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.6595 ( 374 PWs) bands (ev): 10.2932 10.2932 12.4742 12.4742 13.2797 13.2797 13.3890 13.3890 15.5351 15.5351 17.4622 17.4622 23.1486 23.1486 34.3368 34.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.1256 ( 366 PWs) bands (ev): 7.6262 7.6262 12.4408 12.4408 13.3425 13.3425 13.4744 13.4744 14.3454 14.3454 14.8071 14.8071 32.9189 32.9189 37.9177 37.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.0314 ( 366 PWs) bands (ev): 7.2758 7.2758 12.5523 12.5523 13.3111 13.3111 13.4386 13.4386 14.2700 14.2700 14.7726 14.7726 34.0936 34.0936 37.0155 37.0155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.0628 ( 362 PWs) bands (ev): 7.3523 7.3523 12.4308 12.4308 13.3889 13.3889 13.5556 13.5556 14.1436 14.1436 14.8345 14.8345 35.2288 35.2288 36.0945 36.0945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.1570 ( 361 PWs) bands (ev): 7.8385 7.8385 12.1705 12.1705 13.5057 13.5057 13.7373 13.7373 14.1250 14.1250 14.9221 14.9221 34.5250 34.5250 37.1828 37.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.2512 ( 362 PWs) bands (ev): 8.6551 8.6551 11.9006 11.9006 13.2962 13.2962 14.0799 14.0799 14.2876 14.2876 15.1949 15.1949 33.5262 33.5262 33.8785 33.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.3454 ( 367 PWs) bands (ev): 9.6179 9.6179 11.7408 11.7408 12.9566 12.9566 14.1148 14.1148 14.7977 14.7977 15.7988 15.7988 30.1282 30.1282 33.1353 33.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221 0.4397 ( 375 PWs) bands (ev): 10.3755 10.3755 11.8070 11.8070 12.7145 12.7145 13.9654 13.9654 15.3294 15.3294 16.8284 16.8284 26.8035 26.8035 32.8165 32.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.6909 ( 374 PWs) bands (ev): 10.7082 10.7082 11.9027 11.9027 12.8073 12.8073 13.8107 13.8107 15.5568 15.5568 18.3009 18.3009 23.9987 23.9987 32.4366 32.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.5967 ( 373 PWs) bands (ev): 10.8140 10.8140 11.9377 11.9377 12.9003 12.9003 13.7249 13.7249 15.4855 15.4855 19.1072 19.1072 22.9343 22.9343 31.7828 31.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.5025 ( 377 PWs) bands (ev): 10.7543 10.7543 12.0968 12.0968 12.5855 12.5855 13.7747 13.7747 15.1698 15.1698 17.9933 17.9933 24.8922 24.8922 31.3037 31.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.4082 ( 369 PWs) bands (ev): 10.3112 10.3112 12.0138 12.0138 12.5752 12.5752 13.9134 13.9134 14.6709 14.6709 16.7828 16.7828 27.9296 27.9296 31.1991 31.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8506 0.8506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.3140 ( 374 PWs) bands (ev): 9.3652 9.3652 11.9990 11.9990 12.9381 12.9381 14.0713 14.0713 14.1525 14.1525 15.8671 15.8671 31.1007 31.1007 31.7202 31.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.2198 ( 365 PWs) bands (ev): 8.3647 8.3647 12.2038 12.2038 13.2452 13.2452 13.6942 13.6942 14.2709 14.2709 15.1834 15.1834 32.0010 32.0010 35.0137 35.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.1570 ( 367 PWs) bands (ev): 8.7603 8.7603 12.3763 12.3763 13.1892 13.1892 13.4141 13.4141 14.7757 14.7757 15.0957 15.0957 29.3855 29.3855 37.1902 37.1902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.0628 ( 366 PWs) bands (ev): 8.3899 8.3899 12.3979 12.3979 13.2487 13.2487 13.4465 13.4465 14.4326 14.4326 15.1158 15.1158 30.5499 30.5499 36.3696 36.3696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.0314 ( 365 PWs) bands (ev): 8.3647 8.3647 12.2038 12.2038 13.2452 13.2452 13.6942 13.6942 14.2709 14.2709 15.1834 15.1834 32.0010 32.0010 35.0137 35.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.1256 ( 362 PWs) bands (ev): 8.6551 8.6551 11.9006 11.9006 13.2962 13.2962 14.0799 14.0799 14.2876 14.2876 15.1949 15.1949 33.5262 33.5262 33.8785 33.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.2198 ( 360 PWs) bands (ev): 9.1740 9.1740 11.5909 11.5909 13.4176 13.4176 14.2753 14.2753 14.7151 14.7151 15.2174 15.2174 32.6138 32.6138 34.8647 34.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1811 0.1811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.3140 ( 365 PWs) bands (ev): 9.7853 9.7853 11.3626 11.3626 13.3463 13.3463 14.7465 14.7465 14.8656 14.8656 15.7528 15.7528 31.7467 31.7467 31.8591 31.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109 0.4082 ( 374 PWs) bands (ev): 10.3331 10.3331 11.2974 11.2974 13.1273 13.1273 14.6448 14.6448 15.3704 15.3704 16.9629 16.9629 28.5199 28.5199 31.1800 31.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.7223 ( 371 PWs) bands (ev): 10.7366 10.7366 11.3826 11.3826 12.9277 12.9277 14.4303 14.4303 15.6100 15.6100 18.7813 18.7813 25.4358 25.4358 30.1901 30.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.6281 ( 374 PWs) bands (ev): 11.0928 11.0928 11.4580 11.4580 12.7460 12.7460 14.2386 14.2386 15.5315 15.5315 20.6676 20.6676 23.1448 23.1448 29.1686 29.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.5339 ( 374 PWs) bands (ev): 11.3444 11.3444 11.6067 11.6067 12.4043 12.4043 14.1525 14.1525 15.2232 15.2232 19.7855 19.7855 24.4707 24.4707 28.5021 28.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.4397 ( 372 PWs) bands (ev): 11.0816 11.0816 12.0182 12.0182 12.0849 12.0849 14.1268 14.1268 14.8315 14.8315 18.1181 18.1181 27.0385 27.0385 28.6344 28.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.3454 ( 369 PWs) bands (ev): 10.3112 10.3112 12.0138 12.0138 12.5752 12.5752 13.9134 13.9134 14.6709 14.6709 16.7828 16.7828 27.9296 27.9296 31.1991 31.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8506 0.8506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.2512 ( 368 PWs) bands (ev): 9.4416 9.4416 12.1956 12.1956 12.9724 12.9724 13.5872 13.5872 14.7585 14.7585 15.7409 15.7409 28.5183 28.5183 34.5557 34.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.1884 ( 368 PWs) bands (ev): 9.6288 9.6288 12.7677 12.7677 13.0261 13.0261 13.2692 13.2692 15.3935 15.3935 15.4591 15.4591 26.1484 26.1484 36.4607 36.4607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.0942 ( 365 PWs) bands (ev): 9.4096 9.4096 12.6445 12.6445 13.0700 13.0700 13.2862 13.2862 14.8601 14.8601 15.6021 15.6021 27.1852 27.1852 35.9119 35.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.0000 ( 368 PWs) bands (ev): 9.4416 9.4416 12.1956 12.1956 12.9724 12.9724 13.5872 13.5872 14.7585 14.7585 15.7409 15.7409 28.5183 28.5183 34.5557 34.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.0942 ( 367 PWs) bands (ev): 9.6179 9.6179 11.7408 11.7408 12.9566 12.9566 14.1148 14.1148 14.7977 14.7977 15.7988 15.7988 30.1282 30.1282 33.1353 33.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.1884 ( 365 PWs) bands (ev): 9.7853 9.7853 11.3626 11.3626 13.3463 13.3463 14.7465 14.7465 14.8656 14.8656 15.7528 15.7528 31.7467 31.7467 31.8591 31.8591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.2826 ( 367 PWs) bands (ev): 9.9180 9.9180 11.0742 11.0742 14.0173 14.0173 14.8700 14.8700 15.5000 15.5000 15.7695 15.7695 30.6411 30.6411 31.5840 31.5840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.3768 ( 372 PWs) bands (ev): 10.0880 10.0880 10.9372 10.9372 14.0918 14.0918 15.2894 15.2894 15.4108 15.4108 16.9821 16.9821 29.2904 29.2904 30.2703 30.2703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.7537 ( 372 PWs) bands (ev): 10.3334 10.3334 10.9910 10.9910 13.7603 13.7603 15.0379 15.0379 15.6972 15.6972 18.8645 18.8645 27.2021 27.2021 28.3047 28.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.6595 ( 375 PWs) bands (ev): 10.6691 10.6691 11.1960 11.1960 13.2810 13.2810 14.7425 14.7425 15.6695 15.6695 21.1074 21.1074 24.4660 24.4660 27.2367 27.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.5653 ( 374 PWs) bands (ev): 11.1038 11.1038 11.4247 11.4247 12.7265 12.7265 14.4622 14.4622 15.4424 15.4424 21.9057 21.9057 23.3404 23.3404 27.0164 27.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.4711 ( 374 PWs) bands (ev): 11.3444 11.3444 11.6067 11.6067 12.4043 12.4043 14.1525 14.1525 15.2232 15.2232 19.7855 19.7855 24.4707 24.4707 28.5021 28.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.3768 ( 377 PWs) bands (ev): 10.7543 10.7543 12.0968 12.0968 12.5855 12.5855 13.7747 13.7747 15.1698 15.1698 17.9933 17.9933 24.8922 24.8922 31.3037 31.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.2826 ( 370 PWs) bands (ev): 10.1054 10.1054 12.5076 12.5076 12.8760 12.8760 13.4375 13.4375 15.2615 15.2615 16.5238 16.5238 25.3941 25.3941 34.3548 34.3549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.2198 ( 370 PWs) bands (ev): 9.9570 9.9570 12.8059 12.8059 13.1324 13.1324 13.6761 13.6761 15.6183 15.6183 16.1989 16.1989 23.6137 23.6137 35.9059 35.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.1256 ( 368 PWs) bands (ev): 9.9006 9.9006 12.8827 12.8827 13.1376 13.1376 13.4530 13.4530 15.2968 15.2968 16.1566 16.1566 24.3443 24.3443 35.6469 35.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.0314 ( 370 PWs) bands (ev): 10.1054 10.1054 12.5076 12.5076 12.8760 12.8760 13.4375 13.4375 15.2615 15.2615 16.5238 16.5238 25.3941 25.3941 34.3548 34.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.0628 ( 375 PWs) bands (ev): 10.3755 10.3755 11.8070 11.8070 12.7145 12.7145 13.9654 13.9654 15.3294 15.3294 16.8284 16.8284 26.8035 26.8035 32.8165 32.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.1570 ( 374 PWs) bands (ev): 10.3331 10.3331 11.2974 11.2974 13.1273 13.1273 14.6448 14.6448 15.3704 15.3704 16.9629 16.9629 28.5199 28.5199 31.1800 31.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.2512 ( 372 PWs) bands (ev): 10.0880 10.0880 10.9372 10.9372 14.0918 14.0918 15.2894 15.2894 15.4108 15.4108 16.9821 16.9821 29.2904 29.2904 30.2703 30.2703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.3454 ( 372 PWs) bands (ev): 9.9486 9.9486 10.7234 10.7234 14.9458 14.9458 15.3323 15.3323 15.7474 15.7474 17.3776 17.3776 27.7508 27.7508 29.8140 29.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.7851 ( 367 PWs) bands (ev): 10.0037 10.0037 10.7050 10.7050 14.7561 14.7561 15.3967 15.3967 15.8366 15.8366 18.6633 18.6633 26.5964 26.5964 29.3716 29.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.6909 ( 370 PWs) bands (ev): 10.2546 10.2546 10.8853 10.8853 14.0869 14.0869 15.1276 15.1276 15.8325 15.8325 20.1917 20.1917 25.9804 25.9804 27.2700 27.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.5967 ( 375 PWs) bands (ev): 10.6691 10.6691 11.1960 11.1960 13.2810 13.2810 14.7425 14.7425 15.6695 15.6695 21.1074 21.1074 24.4660 24.4660 27.2367 27.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.5025 ( 374 PWs) bands (ev): 11.0928 11.0928 11.4580 11.4580 12.7460 12.7460 14.2386 14.2386 15.5315 15.5315 20.6676 20.6676 23.1448 23.1448 29.1686 29.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.4082 ( 373 PWs) bands (ev): 10.8140 10.8140 11.9377 11.9377 12.9003 12.9003 13.7249 13.7249 15.4855 15.4855 19.1072 19.1072 22.9343 22.9343 31.7828 31.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.3140 ( 374 PWs) bands (ev): 10.2932 10.2932 12.4742 12.4742 13.2797 13.2797 13.3890 13.3890 15.5351 15.5351 17.4622 17.4622 23.1486 23.1486 34.3368 34.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.1570 ( 376 PWs) bands (ev): 10.0082 10.0082 12.7881 12.7881 13.0841 13.0841 13.9963 13.9963 15.5789 15.5789 16.5931 16.5931 22.7887 22.7887 35.6307 35.6307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.3454 ( 374 PWs) bands (ev): 10.2932 10.2932 12.4742 12.4742 13.2797 13.2797 13.3890 13.3890 15.5351 15.5351 17.4622 17.4622 23.1486 23.1486 34.3368 34.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.4397 ( 374 PWs) bands (ev): 10.7082 10.7082 11.9027 11.9027 12.8073 12.8073 13.8107 13.8107 15.5568 15.5568 18.3009 18.3009 23.9987 23.9987 32.4366 32.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.5339 ( 371 PWs) bands (ev): 10.7366 10.7366 11.3826 11.3826 12.9277 12.9277 14.4303 14.4303 15.6100 15.6100 18.7813 18.7813 25.4358 25.4358 30.1901 30.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.6281 ( 372 PWs) bands (ev): 10.3334 10.3334 10.9910 10.9910 13.7603 13.7603 15.0379 15.0379 15.6972 15.6972 18.8645 18.8645 27.2021 27.2021 28.3047 28.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.7223 ( 367 PWs) bands (ev): 10.0037 10.0037 10.7050 10.7050 14.7561 14.7561 15.3967 15.3967 15.8366 15.8366 18.6633 18.6633 26.5964 26.5964 29.3716 29.3716 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774-0.4082 ( 371 PWs) bands (ev): 9.8855 9.8855 10.6004 10.6004 15.2932 15.2932 15.4941 15.4941 15.8617 15.8617 18.4957 18.4957 26.1114 26.1114 29.3051 29.3051 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.1884 ( 365 PWs) bands (ev): 8.8729 8.8729 11.9749 11.9749 13.1831 13.1831 13.7748 13.7748 14.7549 14.7549 15.1797 15.1797 30.9237 30.9237 36.3098 36.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.0942 ( 365 PWs) bands (ev): 8.3647 8.3647 12.2038 12.2038 13.2452 13.2452 13.6942 13.6942 14.2709 14.2709 15.1834 15.1834 32.0010 32.0010 35.0137 35.0137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.0000 ( 371 PWs) bands (ev): 8.1860 8.1860 12.3030 12.3030 13.2547 13.2547 13.7131 13.7131 14.0324 14.0324 15.2128 15.2128 33.0818 33.0818 33.7059 33.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665 0.2826 ( 367 PWs) bands (ev): 9.6179 9.6179 11.7408 11.7408 12.9566 12.9566 14.1148 14.1148 14.7977 14.7977 15.7988 15.7988 30.1282 30.1282 33.1353 33.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665 0.3768 ( 366 PWs) bands (ev): 10.4110 10.4110 11.6291 11.6291 12.6112 12.6112 14.5034 14.5034 14.7624 14.7624 16.8562 16.8562 29.3246 29.3246 30.1029 30.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.7537 ( 374 PWs) bands (ev): 10.9584 10.9584 11.6934 11.6934 12.3557 12.3557 14.3353 14.3353 15.2163 15.2163 18.3039 18.3039 26.3765 26.3765 29.8130 29.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.6595 ( 374 PWs) bands (ev): 11.2389 11.2389 11.5536 11.5536 12.4832 12.4832 14.1589 14.1589 15.4895 15.4895 20.0707 20.0707 23.6856 23.6856 30.1149 30.1149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.2198 ( 368 PWs) bands (ev): 9.8242 9.8242 12.0282 12.0282 12.9088 12.9088 13.6663 13.6663 15.4764 15.4764 15.7127 15.7127 27.5094 27.5094 35.2947 35.2947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.1256 ( 368 PWs) bands (ev): 9.4416 9.4416 12.1956 12.1956 12.9724 12.9724 13.5872 13.5872 14.7585 14.7585 15.7409 15.7409 28.5183 28.5183 34.5557 34.5557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.0314 ( 366 PWs) bands (ev): 9.2881 9.2881 12.1779 12.1779 13.0115 13.0115 13.6911 13.6911 14.2699 14.2699 15.8469 15.8469 29.8032 29.8032 32.9380 32.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.0628 ( 374 PWs) bands (ev): 9.3652 9.3652 11.9990 11.9990 12.9381 12.9381 14.0713 14.0713 14.1525 14.1525 15.8671 15.8671 31.1007 31.1007 31.7202 31.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.1570 ( 367 PWs) bands (ev): 9.6179 9.6179 11.7408 11.7408 12.9566 12.9566 14.1148 14.1148 14.7977 14.7977 15.7988 15.7988 30.1282 30.1282 33.1353 33.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.2512 ( 368 PWs) bands (ev): 9.9636 9.9636 11.4714 11.4714 13.1298 13.1298 14.2360 14.2360 15.5098 15.5098 15.8491 15.8491 29.1579 29.1579 33.4044 33.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.3454 ( 374 PWs) bands (ev): 10.3331 10.3331 11.2974 11.2974 13.1273 13.1273 14.6448 14.6448 15.3704 15.3704 16.9629 16.9629 28.5199 28.5199 31.1800 31.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.7851 ( 373 PWs) bands (ev): 10.6560 10.6560 11.3154 11.3154 12.9106 12.9106 14.8427 14.8427 15.4029 15.4029 18.5365 18.5365 27.8899 27.8899 28.7245 28.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.6909 ( 375 PWs) bands (ev): 10.9042 10.9042 11.4922 11.4922 12.6491 12.6491 14.5788 14.5788 15.6466 15.6466 20.5552 20.5552 25.2359 25.2359 28.3512 28.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.5967 ( 376 PWs) bands (ev): 11.1242 11.1242 11.6846 11.6846 12.3519 12.3519 14.3934 14.3934 15.6378 15.6378 22.1057 22.1057 23.4560 23.4560 27.7617 27.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.5025 ( 381 PWs) bands (ev): 11.2214 11.2214 11.9265 11.9265 11.9727 11.9727 14.4053 14.4053 15.4058 15.4058 20.1329 20.1329 25.5300 25.5300 27.7059 27.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.4082 ( 374 PWs) bands (ev): 10.9584 10.9584 11.6934 11.6934 12.3557 12.3557 14.3353 14.3353 15.2163 15.2163 18.3039 18.3039 26.3765 26.3765 29.8130 29.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.3140 ( 375 PWs) bands (ev): 10.3755 10.3755 11.8070 11.8070 12.7145 12.7145 13.9654 13.9654 15.3294 15.3294 16.8284 16.8284 26.8035 26.8035 32.8165 32.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.2512 ( 375 PWs) bands (ev): 10.3009 10.3009 12.2438 12.2438 12.9740 12.9740 13.5239 13.5239 15.6555 15.6555 16.9585 16.9585 24.5576 24.5576 34.2980 34.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.1570 ( 370 PWs) bands (ev): 10.1054 10.1054 12.5076 12.5076 12.8760 12.8760 13.4375 13.4375 15.2615 15.2615 16.5238 16.5238 25.3941 25.3941 34.3548 34.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.0628 ( 370 PWs) bands (ev): 10.1343 10.1343 12.4353 12.4353 12.7294 12.7294 13.5116 13.5116 14.7915 14.7915 16.6450 16.6450 26.5179 26.5179 32.7584 32.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.0314 ( 369 PWs) bands (ev): 10.3112 10.3112 12.0138 12.0138 12.5752 12.5752 13.9134 13.9134 14.6709 14.6709 16.7828 16.7828 27.9296 27.9296 31.1991 31.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8506 0.8506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.1256 ( 366 PWs) bands (ev): 10.4110 10.4110 11.6291 11.6291 12.6112 12.6112 14.5034 14.5034 14.7624 14.7624 16.8562 16.8562 29.3246 29.3246 30.1029 30.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.2198 ( 374 PWs) bands (ev): 10.3331 10.3331 11.2974 11.2974 13.1273 13.1273 14.6448 14.6448 15.3704 15.3704 16.9629 16.9629 28.5199 28.5199 31.1800 31.1800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.3140 ( 369 PWs) bands (ev): 10.2736 10.2736 11.0560 11.0560 13.7206 13.7206 14.7528 14.7528 15.7212 15.7212 17.5592 17.5592 27.6873 27.6873 29.8193 29.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.8165 ( 372 PWs) bands (ev): 10.3334 10.3334 10.9910 10.9910 13.7603 13.7603 15.0379 15.0379 15.6972 15.6972 18.8645 18.8645 27.2021 27.2021 28.3047 28.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.7223 ( 373 PWs) bands (ev): 10.5087 10.5087 11.1389 11.1389 13.4041 13.4041 14.8940 14.8940 15.8338 15.8338 20.6001 20.6001 26.6798 26.6798 27.0586 27.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.6281 ( 380 PWs) bands (ev): 10.7811 10.7811 11.4423 11.4423 12.8593 12.8593 14.6055 14.6055 15.8305 15.8305 22.3237 22.3237 24.6418 24.6418 26.5959 26.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.5339 ( 376 PWs) bands (ev): 11.1242 11.1242 11.6846 11.6846 12.3519 12.3519 14.3934 14.3934 15.6378 15.6378 22.1057 22.1057 23.4560 23.4560 27.7617 27.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.4397 ( 374 PWs) bands (ev): 11.2389 11.2389 11.5536 11.5536 12.4832 12.4832 14.1589 14.1589 15.4895 15.4895 20.0707 20.0707 23.6856 23.6856 30.1149 30.1149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.3454 ( 374 PWs) bands (ev): 10.7082 10.7082 11.9027 11.9027 12.8073 12.8073 13.8107 13.8107 15.5568 15.5568 18.3009 18.3009 23.9987 23.9987 32.4366 32.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.1256 ( 373 PWs) bands (ev): 10.4321 10.4321 12.3000 12.3000 13.2484 13.2484 13.4330 13.4330 15.5887 15.5887 18.0283 18.0283 22.8371 22.8371 33.4746 33.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.2198 ( 374 PWs) bands (ev): 10.2932 10.2932 12.4742 12.4742 13.2797 13.2797 13.3890 13.3890 15.5351 15.5351 17.4622 17.4622 23.1486 23.1486 34.3368 34.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.3140 ( 373 PWs) bands (ev): 10.4191 10.4191 12.4258 12.4258 13.0697 13.0697 13.4186 13.4186 15.2734 15.2734 17.6180 17.6180 23.8191 23.8191 32.9398 32.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.4082 ( 377 PWs) bands (ev): 10.7543 10.7543 12.0968 12.0968 12.5855 12.5855 13.7747 13.7747 15.1698 15.1698 17.9933 17.9933 24.8922 24.8922 31.3037 31.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.5025 ( 374 PWs) bands (ev): 10.9584 10.9584 11.6934 11.6934 12.3557 12.3557 14.3353 14.3353 15.2163 15.2163 18.3039 18.3039 26.3765 26.3765 29.8130 29.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.5967 ( 373 PWs) bands (ev): 10.6560 10.6560 11.3154 11.3154 12.9106 12.9106 14.8427 14.8427 15.4029 15.4029 18.5365 18.5365 27.8899 27.8899 28.7245 28.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.6909 ( 372 PWs) bands (ev): 10.3334 10.3334 10.9910 10.9910 13.7603 13.7603 15.0379 15.0379 15.6972 15.6972 18.8645 18.8645 27.2021 27.2021 28.3047 28.3047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.4397 ( 366 PWs) bands (ev): 10.1903 10.1903 10.8336 10.8336 14.2953 14.2953 15.1549 15.1549 15.7592 15.7592 19.4740 19.4740 26.3062 26.3062 27.4207 27.4207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.3454 ( 370 PWs) bands (ev): 10.2546 10.2546 10.8853 10.8853 14.0869 14.0869 15.1276 15.1276 15.8325 15.8325 20.1917 20.1917 25.9804 25.9804 27.2700 27.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.2512 ( 373 PWs) bands (ev): 10.5087 10.5087 11.1389 11.1389 13.4041 13.4041 14.8940 14.8940 15.8338 15.8338 20.6001 20.6001 26.6798 26.6798 27.0586 27.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.1570 ( 375 PWs) bands (ev): 10.9042 10.9042 11.4922 11.4922 12.6491 12.6491 14.5788 14.5788 15.6466 15.6466 20.5552 20.5552 25.2359 25.2359 28.3512 28.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.0628 ( 374 PWs) bands (ev): 11.2389 11.2389 11.5536 11.5536 12.4832 12.4832 14.1589 14.1589 15.4895 15.4895 20.0707 20.0707 23.6856 23.6856 30.1149 30.1149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.0314 ( 373 PWs) bands (ev): 10.8140 10.8140 11.9377 11.9377 12.9003 12.9003 13.7249 13.7249 15.4855 15.4855 19.1072 19.1072 22.9343 22.9343 31.7828 31.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.2826 ( 372 PWs) bands (ev): 10.5158 10.5158 11.5417 11.5417 12.9591 12.9591 14.0957 14.0957 15.6923 15.6923 17.4362 17.4362 25.9491 25.9491 32.0072 32.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.1884 ( 375 PWs) bands (ev): 10.3755 10.3755 11.8070 11.8070 12.7145 12.7145 13.9654 13.9654 15.3294 15.3294 16.8284 16.8284 26.8035 26.8035 32.8165 32.8165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.0942 ( 369 PWs) bands (ev): 10.3112 10.3112 12.0138 12.0138 12.5752 12.5752 13.9134 13.9134 14.6709 14.6709 16.7828 16.7828 27.9296 27.9296 31.1991 31.1991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8506 0.8506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.0000 ( 367 PWs) bands (ev): 10.2921 10.2921 12.0589 12.0589 12.6100 12.6100 13.8770 13.8770 14.3732 14.3732 16.8014 16.8014 28.9323 28.9323 29.9535 29.9535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.8479 ( 371 PWs) bands (ev): 10.7366 10.7366 11.3826 11.3826 12.9277 12.9277 14.4303 14.4303 15.6100 15.6100 18.7813 18.7813 25.4358 25.4358 30.1901 30.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.7537 ( 375 PWs) bands (ev): 10.9042 10.9042 11.4922 11.4922 12.6491 12.6491 14.5788 14.5788 15.6466 15.6466 20.5552 20.5552 25.2359 25.2359 28.3512 28.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.6595 ( 379 PWs) bands (ev): 10.9422 10.9422 11.8604 11.8604 12.2776 12.2776 14.4560 14.4560 15.8321 15.8321 22.6379 22.6379 24.6448 24.6448 26.7085 26.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.0942 ( 370 PWs) bands (ev): 10.8232 10.8232 11.6624 11.6624 12.9218 12.9218 13.9568 13.9568 15.6212 15.6212 19.2362 19.2362 23.4032 23.4032 30.8464 30.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.1884 ( 374 PWs) bands (ev): 10.7082 10.7082 11.9027 11.9027 12.8073 12.8073 13.8107 13.8107 15.5568 15.5568 18.3009 18.3009 23.9987 23.9987 32.4366 32.4366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.2826 ( 377 PWs) bands (ev): 10.7543 10.7543 12.0968 12.0968 12.5855 12.5855 13.7747 13.7747 15.1698 15.1698 17.9933 17.9933 24.8922 24.8922 31.3037 31.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.3768 ( 373 PWs) bands (ev): 10.9218 10.9218 12.1383 12.1383 12.3364 12.3364 13.8579 13.8579 14.8282 14.8282 18.0142 18.0142 26.0456 26.0456 29.6172 29.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.4711 ( 372 PWs) bands (ev): 11.0816 11.0816 12.0182 12.0182 12.0848 12.0848 14.1268 14.1268 14.8315 14.8315 18.1181 18.1181 27.0385 27.0385 28.6344 28.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.5653 ( 374 PWs) bands (ev): 10.9584 10.9584 11.6934 11.6934 12.3557 12.3557 14.3353 14.3353 15.2163 15.2163 18.3039 18.3039 26.3765 26.3765 29.8130 29.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.6595 ( 371 PWs) bands (ev): 10.7366 10.7366 11.3826 11.3826 12.9277 12.9277 14.4303 14.4303 15.6100 15.6100 18.7813 18.7813 25.4358 25.4358 30.1901 30.1901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.4711 ( 372 PWs) bands (ev): 10.6351 10.6351 11.1900 11.1900 13.3462 13.3462 14.5836 14.5836 15.6765 15.6765 19.7605 19.7605 24.7626 24.7626 28.5220 28.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.3768 ( 375 PWs) bands (ev): 10.6691 10.6691 11.1960 11.1960 13.2810 13.2810 14.7425 14.7425 15.6695 15.6695 21.1074 21.1074 24.4660 24.4660 27.2367 27.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.2826 ( 380 PWs) bands (ev): 10.7811 10.7811 11.4423 11.4423 12.8593 12.8593 14.6055 14.6055 15.8305 15.8305 22.3237 22.3237 24.6418 24.6418 26.5959 26.5959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.1884 ( 379 PWs) bands (ev): 10.9422 10.9422 11.8604 11.8604 12.2776 12.2776 14.4560 14.4560 15.8321 15.8321 22.6379 22.6379 24.6448 24.6448 26.7085 26.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.0942 ( 376 PWs) bands (ev): 11.1242 11.1242 11.6846 11.6846 12.3519 12.3519 14.3934 14.3934 15.6378 15.6378 22.1057 22.1057 23.4560 23.4560 27.7617 27.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.0000 ( 374 PWs) bands (ev): 11.0928 11.0928 11.4580 11.4580 12.7460 12.7460 14.2386 14.2386 15.5315 15.5315 20.6676 20.6676 23.1448 23.1448 29.1686 29.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.0628 ( 374 PWs) bands (ev): 10.9945 10.9945 11.8248 11.8248 12.7541 12.7541 13.8708 13.8708 15.3005 15.3005 19.4165 19.4165 23.4496 23.4496 30.0216 30.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.1570 ( 373 PWs) bands (ev): 10.8140 10.8140 11.9377 11.9377 12.9003 12.9003 13.7249 13.7249 15.4855 15.4855 19.1072 19.1072 22.9343 22.9343 31.7828 31.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.4397 ( 374 PWs) bands (ev): 11.3444 11.3444 11.6067 11.6067 12.4043 12.4043 14.1525 14.1525 15.2232 15.2232 19.7855 19.7855 24.4707 24.4707 28.5021 28.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.5339 ( 381 PWs) bands (ev): 11.2214 11.2214 11.9265 11.9265 11.9727 11.9727 14.4053 14.4053 15.4058 15.4058 20.1329 20.1329 25.5300 25.5300 27.7059 27.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.6281 ( 375 PWs) bands (ev): 10.9042 10.9042 11.4922 11.4922 12.6491 12.6491 14.5788 14.5788 15.6466 15.6466 20.5552 20.5552 25.2359 25.2359 28.3512 28.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774-0.5025 ( 375 PWs) bands (ev): 10.6691 10.6691 11.1960 11.1960 13.2810 13.2810 14.7425 14.7425 15.6695 15.6695 21.1074 21.1074 24.4660 24.4660 27.2367 27.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774-0.4082 ( 371 PWs) bands (ev): 10.5825 10.5825 11.0932 11.0932 13.5549 13.5549 14.8602 14.8602 15.5737 15.5737 21.4536 21.4536 24.0523 24.0523 26.6977 26.6977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.0314 ( 375 PWs) bands (ev): 11.0523 11.0523 11.3757 11.3757 12.9000 12.9000 14.4000 14.4000 15.3959 15.3959 21.4299 21.4299 23.0162 23.0162 27.6644 27.6644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.1256 ( 374 PWs) bands (ev): 11.0928 11.0928 11.4580 11.4580 12.7460 12.7460 14.2386 14.2386 15.5315 15.5315 20.6676 20.6676 23.1448 23.1448 29.1686 29.1686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.2198 ( 374 PWs) bands (ev): 11.2389 11.2389 11.5536 11.5536 12.4832 12.4832 14.1589 14.1589 15.4895 15.4895 20.0707 20.0707 23.6856 23.6856 30.1149 30.1149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.3140 ( 374 PWs) bands (ev): 11.3444 11.3444 11.6067 11.6067 12.4043 12.4043 14.1525 14.1525 15.2232 15.2232 19.7855 19.7855 24.4707 24.4707 28.5021 28.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.4082 ( 381 PWs) bands (ev): 11.3443 11.3443 11.6418 11.6418 12.4309 12.4309 14.1770 14.1770 15.0444 15.0444 19.7123 19.7123 25.0019 25.0019 27.6254 27.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218-0.3454 ( 374 PWs) bands (ev): 11.1038 11.1038 11.4247 11.4247 12.7265 12.7265 14.4622 14.4622 15.4424 15.4424 21.9057 21.9057 23.3404 23.3404 27.0164 27.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218-0.2512 ( 376 PWs) bands (ev): 11.1242 11.1242 11.6846 11.6846 12.3519 12.3519 14.3934 14.3934 15.6378 15.6378 22.1057 22.1057 23.4560 23.4560 27.7617 27.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.6946 ev ! total energy = -61.22357473 Ry Harris-Foulkes estimate = -61.22357473 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.56395995 Ry hartree contribution = 7.74681953 Ry xc contribution = -30.76003400 Ry ewald contribution = -44.77425051 Ry smearing contrib. (-TS) = -0.00006969 Ry convergence has been achieved in 7 iterations Writing output data file Fe.save init_run : 0.99s CPU 1.09s WALL ( 1 calls) electrons : 20.21s CPU 21.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.83s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 17.10s CPU 18.32s WALL ( 7 calls) sum_band : 3.02s CPU 3.15s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.00s WALL ( 8 calls) newd : 0.09s CPU 0.08s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 3465 calls) cegterg : 16.78s CPU 17.38s WALL ( 1617 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.57s WALL ( 1617 calls) addusdens : 0.01s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 7.96s CPU 8.29s WALL ( 5967 calls) s_psi : 0.31s CPU 0.28s WALL ( 5967 calls) g_psi : 0.00s CPU 0.01s WALL ( 4119 calls) cdiaghg : 7.88s CPU 8.11s WALL ( 5736 calls) cegterg:over : 0.36s CPU 0.40s WALL ( 4119 calls) cegterg:upda : 0.28s CPU 0.29s WALL ( 4119 calls) cegterg:last : 0.16s CPU 0.15s WALL ( 1627 calls) cdiaghg:chol : 0.52s CPU 0.50s WALL ( 5736 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 5736 calls) cdiaghg:para : 0.52s CPU 0.62s WALL ( 11472 calls) Called by h_psi: h_psi:vloc : 7.15s CPU 7.56s WALL ( 5967 calls) h_psi:vnl : 0.79s CPU 0.71s WALL ( 5967 calls) add_vuspsi : 0.43s CPU 0.37s WALL ( 5967 calls) General routines calbec : 0.42s CPU 0.42s WALL ( 7584 calls) fft : 0.01s CPU 0.01s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 8.14s CPU 8.55s WALL ( 328188 calls) interpolate : 0.01s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 5.26s CPU 5.44s WALL ( 328480 calls) PWSCF : 23.89s CPU 29.80s WALL This run was terminated on: 18:14:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=