Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:39 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 Zn.rel-pbe-dn-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 10 7 2 135 81 15 Max 11 8 3 139 89 20 Sum 379 271 91 4909 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 bravais-lattice index = 14 lattice parameter (alat) = 4.4577 a.u. unit-cell volume = 62.6346 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 276.0000 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)= 4.457690 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Zr 4.00 91.22400 Zr( 1.00) Zn 12.00 65.40900 Zn( 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: 4909 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, 24) NL pseudopotentials 0.01 Mb ( 12, 50) Each V/rho on FFT grid 0.01 Mb ( 576) Each G-vector array 0.00 Mb ( 136) G-vector shells 0.00 Mb ( 66) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 24, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 50, 2, 24) Arrays for rho mixing 0.07 Mb ( 576, 8) Initial potential from superposition of free atoms starting charge 15.99442, renormalised to 16.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 13.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 8.9 secs total energy = -151.00294026 Ry Harris-Foulkes estimate = -151.12617222 Ry estimated scf accuracy < 0.20592003 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -151.00579414 Ry Harris-Foulkes estimate = -151.03767285 Ry estimated scf accuracy < 0.04372746 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 2.2 total cpu time spent up to now is 16.8 secs total energy = -151.01854217 Ry Harris-Foulkes estimate = -151.03053782 Ry estimated scf accuracy < 0.02327522 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 1.8 total cpu time spent up to now is 20.4 secs total energy = -151.02325886 Ry Harris-Foulkes estimate = -151.02327004 Ry estimated scf accuracy < 0.00002014 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.5 total cpu time spent up to now is 25.8 secs total energy = -151.02329570 Ry Harris-Foulkes estimate = -151.02329836 Ry estimated scf accuracy < 0.00000439 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 1.7 total cpu time spent up to now is 29.9 secs total energy = -151.02329665 Ry Harris-Foulkes estimate = -151.02329670 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 2.9 total cpu time spent up to now is 35.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 339 PWs) bands (ev): 24.9120 24.9120 24.9120 24.9120 25.1986 25.1986 25.1986 25.1986 25.3085 25.3085 36.6877 36.6877 46.1912 46.1912 46.1912 46.1912 46.4272 46.4272 57.0065 57.0065 57.0065 57.0065 65.0111 65.0111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0942 ( 357 PWs) bands (ev): 25.1736 25.1736 25.2282 25.2282 25.4045 25.4045 25.5058 25.5058 25.6224 25.6224 37.3000 37.3000 45.6571 45.6571 46.1177 46.1177 46.2841 46.2841 56.1474 56.1474 56.1749 56.1749 66.0878 66.0878 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 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1884 ( 362 PWs) bands (ev): 25.7777 25.7777 26.0168 26.0168 26.0327 26.0327 26.5058 26.5058 26.6467 26.6467 38.6015 38.6015 44.6655 44.6655 45.7816 45.7816 45.8953 45.8953 54.1793 54.1793 54.2503 54.2503 68.8127 68.8127 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 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 0.0000 0.2826 ( 362 PWs) bands (ev): 26.4887 26.4887 27.1871 27.1871 27.2441 27.2441 28.0571 28.0571 28.2023 28.2023 38.5333 38.5333 44.7824 44.7824 44.7842 44.7842 45.5431 45.5431 52.3212 52.3212 52.4066 52.4066 72.0124 72.0124 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 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3768 ( 362 PWs) bands (ev): 27.4301 27.4301 28.7675 28.7675 28.8209 28.8209 29.8460 29.8460 29.9845 29.9845 36.6744 36.6744 42.6780 42.6780 42.7449 42.7449 48.4363 48.4363 51.4512 51.4512 51.5449 51.5449 73.6600 73.6600 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 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 ( 368 PWs) bands (ev): 28.6713 28.6713 30.4761 30.4761 30.5091 30.5091 31.7040 31.7040 31.7627 31.7627 34.4069 34.4069 39.9118 39.9118 40.0192 40.0192 51.3917 51.3917 51.5384 51.5384 51.6189 51.6189 70.8801 70.8801 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 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 ( 374 PWs) bands (ev): 30.2233 30.2233 31.4940 31.4940 31.6406 31.6406 32.2725 32.2725 33.6838 33.6838 33.7562 33.7562 37.2288 37.2288 37.3368 37.3368 51.5949 51.5949 51.7659 51.7659 53.7989 53.7989 68.5251 68.5251 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 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 ( 357 PWs) bands (ev): 25.1736 25.1736 25.2282 25.2282 25.4045 25.4045 25.5058 25.5058 25.6224 25.6224 37.3000 37.3000 45.6571 45.6571 46.1177 46.1177 46.2841 46.2841 56.1474 56.1474 56.1749 56.1749 66.0878 66.0878 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 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.0628 ( 355 PWs) bands (ev): 24.8996 24.8996 25.1039 25.1039 25.5717 25.5717 25.8544 25.8544 25.9429 25.9429 37.5326 37.5326 45.7756 45.7756 45.9329 45.9329 46.1342 46.1342 54.6460 54.6460 57.1886 57.1886 66.4592 66.4592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.1570 ( 364 PWs) bands (ev): 24.9053 24.9053 25.4986 25.4986 26.4632 26.4632 26.7190 26.7190 26.8520 26.8520 38.7336 38.7336 44.7948 44.7948 45.6738 45.6738 46.0488 46.0488 52.1566 52.1566 56.6441 56.6441 68.6740 68.6740 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 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.2512 ( 366 PWs) bands (ev): 25.3905 25.3905 26.4286 26.4286 27.6636 27.6636 28.0778 28.0778 28.2238 28.2238 39.2816 39.2816 44.4809 44.4809 44.9762 44.9762 45.5923 45.5923 50.0500 50.0500 55.2949 55.2949 71.8359 71.8359 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 1.0000 1.0000 1.0000 1.0000 0.7373 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.3454 ( 371 PWs) bands (ev): 26.2760 26.2760 27.8464 27.8464 28.9805 28.9805 29.6770 29.6770 30.0415 30.0415 37.7241 37.7241 43.1333 43.1333 43.5976 43.5976 46.3172 46.3172 50.3272 50.3272 54.0707 54.0707 74.2608 74.2608 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 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 0.4397 ( 370 PWs) bands (ev): 27.5018 27.5018 29.7118 29.7118 30.3751 30.3751 30.9780 30.9780 32.1528 32.1528 35.4594 35.4594 40.1356 40.1356 41.5843 41.5843 47.7561 47.7561 52.6474 52.6474 53.2843 53.2843 71.7320 71.7320 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 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 ( 372 PWs) bands (ev): 29.0127 29.0127 31.4703 31.4703 31.6862 31.6862 31.9720 31.9720 33.3050 33.3050 34.0733 34.0733 37.3907 37.3907 39.2933 39.2933 48.9429 48.9429 52.5702 52.5702 55.1789 55.1789 68.8377 68.8377 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 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): 30.2914 30.2914 31.1812 31.1812 31.5513 31.5513 32.7573 32.7573 33.5289 33.5289 34.0672 34.0672 37.4087 37.4087 37.5132 37.5132 49.8171 49.8171 51.5707 51.5707 56.2700 56.2700 67.9811 67.9811 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 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 ( 370 PWs) bands (ev): 29.0077 29.0077 30.5710 30.5710 31.1363 31.1363 31.6425 31.6425 33.5746 33.5746 33.9428 33.9428 38.7293 38.7293 39.5616 39.5616 49.8654 49.8654 50.3986 50.3986 55.4596 55.4596 69.7231 69.7231 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 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 ( 370 PWs) bands (ev): 27.6348 27.6348 29.0782 29.0782 29.2186 29.2186 30.7634 30.7634 31.5474 31.5474 36.0788 36.0788 41.6867 41.6867 41.7784 41.7784 48.5829 48.5829 49.4683 49.4683 54.4259 54.4259 72.9786 72.9786 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 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 ( 371 PWs) bands (ev): 26.5688 26.5688 27.4246 27.4246 27.7638 27.7638 29.2892 29.2892 29.4546 29.4546 38.2324 38.2324 43.3664 43.3664 44.6279 44.6279 46.4413 46.4413 49.3172 49.3172 54.4099 54.4099 73.7192 73.7192 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 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 0.0888-0.2198 ( 366 PWs) bands (ev): 25.8161 25.8161 26.1889 26.1889 26.5774 26.5774 27.4382 27.4382 27.8704 27.8704 39.1911 39.1911 43.9817 43.9817 45.4980 45.4980 46.0901 46.0901 50.9501 50.9501 55.2658 55.2658 70.6944 70.6944 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 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 0.0888-0.1256 ( 361 PWs) bands (ev): 25.3524 25.3524 25.4939 25.4939 25.7867 25.7867 26.0347 26.0347 26.5268 26.5268 38.1963 38.1963 44.9445 44.9445 45.7828 45.7828 46.2911 46.2911 53.7649 53.7649 56.1975 56.1975 67.7243 67.7243 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 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 0.1776-0.0628 ( 362 PWs) bands (ev): 25.7777 25.7777 26.0168 26.0168 26.0327 26.0327 26.5058 26.5058 26.6467 26.6467 38.6015 38.6015 44.6655 44.6655 45.7816 45.7816 45.8953 45.8953 54.1793 54.1793 54.2503 54.2503 68.8127 68.8127 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 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 0.1776 0.0314 ( 364 PWs) bands (ev): 24.9053 24.9053 25.4986 25.4986 26.4632 26.4632 26.7190 26.7190 26.8520 26.8520 38.7336 38.7336 44.7948 44.7948 45.6738 45.6738 46.0488 46.0488 52.1566 52.1566 56.6441 56.6441 68.6740 68.6740 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 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.1256 ( 355 PWs) bands (ev): 24.1370 24.1370 25.4805 25.4805 27.2804 27.2804 27.6104 27.6104 27.7356 27.7356 39.8416 39.8416 44.8296 44.8296 45.4428 45.4428 45.6416 45.6416 49.3605 49.3605 57.7310 57.7310 70.3076 70.3076 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 1.0000 1.0000 1.0000 1.0000 0.0696 0.0696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.2198 ( 361 PWs) bands (ev): 23.9809 23.9809 25.9871 25.9871 28.5202 28.5202 28.7749 28.7749 28.9248 28.9248 40.8570 40.8570 43.9915 43.9915 45.0944 45.0944 45.2777 45.2777 47.5715 47.5715 57.5067 57.5067 73.1771 73.1771 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 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 ( 369 PWs) bands (ev): 24.4726 24.4726 26.9950 26.9950 29.8783 29.8783 30.1813 30.1813 30.3696 30.3696 39.7405 39.7405 42.1618 42.1618 44.3184 44.3184 44.6580 44.6580 49.7119 49.7119 56.6016 56.6016 75.7765 75.7765 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 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 0.4082 ( 378 PWs) bands (ev): 25.5175 25.5175 28.4684 28.4684 30.9762 30.9762 31.2657 31.2657 32.4264 32.4264 37.5800 37.5800 39.2589 39.2589 43.5081 43.5081 45.0870 45.0870 53.1005 53.1005 55.4948 55.4948 72.2395 72.2395 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 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 0.5025 ( 375 PWs) bands (ev): 26.9930 26.9930 30.3285 30.3285 31.6455 31.6455 31.8568 31.8568 33.9342 33.9342 35.8899 35.8899 37.0403 37.0403 41.9788 41.9788 46.0060 46.0060 54.0813 54.0813 56.5109 56.5109 68.9095 68.9095 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 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): 28.7259 28.7259 31.1769 31.1769 31.5242 31.5242 32.6192 32.6192 32.8893 32.8893 35.1250 35.1250 37.7437 37.7437 40.3313 40.3313 47.0118 47.0118 52.1844 52.1844 58.8179 58.8179 67.4009 67.4009 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 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 ( 374 PWs) bands (ev): 29.5935 29.5935 30.1477 30.1477 30.8219 30.8219 31.5920 31.5920 34.1911 34.1911 34.9797 34.9797 39.3227 39.3227 39.4822 39.4822 47.6940 47.6940 50.1377 50.1377 58.8558 58.8558 68.7175 68.7175 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 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 ( 372 PWs) bands (ev): 28.2235 28.2235 29.0529 29.0529 29.6657 29.6657 31.6974 31.6974 33.5240 33.5240 35.8015 35.8015 40.7277 40.7277 40.9387 40.9387 47.6506 47.6506 48.4476 48.4476 57.6629 57.6629 71.6058 71.6058 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 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 0.1776-0.3454 ( 372 PWs) bands (ev): 27.0951 27.0951 27.6832 27.6832 28.4205 28.4205 30.8559 30.8559 31.4224 31.4224 37.6964 37.6964 41.8999 41.8999 43.7823 43.7823 46.9628 46.9628 47.2952 47.2952 56.4581 56.4581 75.1416 75.1416 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 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 0.1776-0.2512 ( 371 PWs) bands (ev): 26.2791 26.2791 26.6882 26.6882 27.3371 27.3371 29.1806 29.1806 29.4522 29.4522 39.2470 39.2470 42.6721 42.6721 46.0541 46.0541 46.4586 46.4586 47.4248 47.4248 55.7517 55.7517 73.7474 73.7474 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 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 0.1776-0.1570 ( 366 PWs) bands (ev): 25.8161 25.8161 26.1889 26.1889 26.5774 26.5774 27.4383 27.4383 27.8704 27.8704 39.1911 39.1911 43.9817 43.9817 45.4980 45.4980 46.0901 46.0901 50.9501 50.9501 55.2658 55.2658 70.6944 70.6944 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 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 0.2665-0.0942 ( 362 PWs) bands (ev): 26.4887 26.4887 27.1871 27.1871 27.2441 27.2441 28.0571 28.0571 28.2023 28.2023 38.5333 38.5333 44.7824 44.7824 44.7842 44.7842 45.5431 45.5431 52.3212 52.3212 52.4066 52.4066 72.0124 72.0124 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 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.0000 ( 366 PWs) bands (ev): 25.3905 25.3905 26.4286 26.4286 27.6636 27.6636 28.0778 28.0778 28.2238 28.2238 39.2816 39.2816 44.4809 44.4809 44.9762 44.9762 45.5923 45.5923 50.0500 50.0500 55.2949 55.2949 71.8359 71.8359 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 1.0000 1.0000 1.0000 1.0000 0.7373 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.0942 ( 361 PWs) bands (ev): 23.9809 23.9809 25.9871 25.9871 28.5202 28.5202 28.7749 28.7749 28.9248 28.9248 40.8570 40.8570 43.9915 43.9915 45.0944 45.0944 45.2777 45.2777 47.5715 47.5715 57.5067 57.5067 73.1771 73.1771 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 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 ( 367 PWs) bands (ev): 23.0606 23.0606 26.0388 26.0388 29.3980 29.3980 29.7941 29.7941 29.9434 29.9434 41.5330 41.5330 43.9188 43.9188 44.9731 44.9731 45.5192 45.5192 45.7386 45.7386 58.6062 58.6062 75.7397 75.7397 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 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.2826 ( 365 PWs) bands (ev): 22.8941 22.8941 26.5836 26.5836 30.5935 30.5935 30.8431 30.8431 30.9248 30.9248 39.4971 39.4971 42.7424 42.7424 44.2023 44.2023 45.9034 45.9034 48.7406 48.7406 58.6022 58.6022 76.8894 76.8894 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 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 0.3768 ( 376 PWs) bands (ev): 23.5063 23.5063 27.5969 27.5969 31.4421 31.4421 31.6497 31.6497 32.4918 32.4918 37.0346 37.0346 40.8397 40.8397 44.2603 44.2603 45.8277 45.8277 52.8461 52.8461 57.7255 57.7255 72.4830 72.4830 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 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 ( 376 PWs) bands (ev): 24.7656 24.7656 29.0418 29.0418 31.7850 31.7850 31.9840 31.9840 33.8554 33.8554 35.4931 35.4931 39.2785 39.2785 44.4993 44.4993 45.2096 45.2096 55.9389 55.9389 56.9614 56.9614 68.8380 68.8380 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 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 0.2665-0.6595 ( 380 PWs) bands (ev): 26.4720 26.4720 30.7913 30.7913 31.4435 31.4435 31.8575 31.8575 32.4646 32.4646 36.7031 36.7031 38.8327 38.8327 44.0319 44.0319 44.8509 44.8509 53.3064 53.3064 60.2864 60.2864 66.8619 66.8619 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 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 0.2665-0.5653 ( 378 PWs) bands (ev): 28.2973 28.2973 30.3521 30.3521 31.1063 31.1063 31.2283 31.2283 32.9026 32.9026 36.7670 36.7670 40.0475 40.0475 42.4871 42.4871 45.3003 45.3003 50.5367 50.5367 61.0049 61.0049 68.3413 68.3413 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 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 0.2665-0.4711 ( 375 PWs) bands (ev): 28.8498 28.8498 29.2565 29.2565 30.2895 30.2895 31.1542 31.1542 34.2271 34.2271 36.5025 36.5025 40.9118 40.9118 41.2283 41.2283 45.9989 45.9989 48.4371 48.4371 60.1009 60.1009 71.2537 71.2537 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 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 0.2665-0.3768 ( 373 PWs) bands (ev): 28.0367 28.0367 28.2304 28.2304 29.3135 29.3135 31.7111 31.7111 33.5033 33.5033 36.7624 36.7624 41.2291 41.2291 41.9063 41.9063 46.7295 46.7295 47.2773 47.2773 58.5197 58.5197 73.0546 73.0546 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 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 0.2665-0.2826 ( 372 PWs) bands (ev): 27.0951 27.0951 27.6832 27.6832 28.4205 28.4205 30.8559 30.8559 31.4224 31.4224 37.6964 37.6964 41.8999 41.8999 43.7823 43.7823 46.9628 46.9628 47.2952 47.2952 56.4581 56.4581 75.1416 75.1416 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 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 0.2665-0.1884 ( 371 PWs) bands (ev): 26.5688 26.5688 27.4246 27.4246 27.7638 27.7638 29.2892 29.2892 29.4546 29.4546 38.2324 38.2324 43.3664 43.3664 44.6279 44.6279 46.4413 46.4413 49.3172 49.3172 54.4099 54.4099 73.7192 73.7192 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 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 0.3553-0.1256 ( 362 PWs) bands (ev): 27.4301 27.4301 28.7675 28.7675 28.8209 28.8209 29.8460 29.8460 29.9845 29.9845 36.6744 36.6744 42.6780 42.6780 42.7449 42.7449 48.4363 48.4363 51.4512 51.4512 51.5449 51.5449 73.6600 73.6600 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 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 ( 371 PWs) bands (ev): 26.2760 26.2760 27.8464 27.8464 28.9805 28.9805 29.6770 29.6770 30.0415 30.0415 37.7241 37.7241 43.1333 43.1333 43.5976 43.5976 46.3172 46.3172 50.3272 50.3272 54.0707 54.0707 74.2608 74.2608 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 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 0.0628 ( 369 PWs) bands (ev): 24.4726 24.4726 26.9950 26.9950 29.8783 29.8783 30.1813 30.1813 30.3696 30.3696 39.7405 39.7405 42.1618 42.1618 44.3184 44.3184 44.6580 44.6580 49.7119 49.7119 56.6016 56.6016 75.7765 75.7765 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 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 0.1570 ( 365 PWs) bands (ev): 22.8941 22.8941 26.5836 26.5836 30.5935 30.5935 30.8431 30.8431 30.9248 30.9248 39.4971 39.4971 42.7424 42.7424 44.2023 44.2023 45.9034 45.9034 48.7406 48.7406 58.6022 58.6022 76.8894 76.8894 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 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 0.2512 ( 371 PWs) bands (ev): 21.9636 21.9636 26.6335 26.6335 31.2163 31.2163 31.4741 31.4741 31.5473 31.5473 36.9684 36.9684 43.2697 43.2697 47.0966 47.0966 47.4008 47.4008 47.7466 47.7466 59.7164 59.7164 76.0384 76.0386 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 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 0.3454 ( 371 PWs) bands (ev): 21.9110 21.9110 27.1455 27.1455 31.7526 31.7526 31.9562 31.9562 32.3676 32.3676 34.8131 34.8131 42.8115 42.8115 46.2897 46.2897 48.3607 48.3607 51.9892 51.9892 59.6403 59.6403 72.2859 72.2859 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 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 ( 376 PWs) bands (ev): 22.7267 22.7267 28.1013 28.1013 31.9023 31.9023 32.0951 32.0951 32.9766 32.9766 34.0034 34.0034 42.0486 42.0486 45.4394 45.4394 48.7518 48.7518 56.5310 56.5310 57.9033 57.9033 68.5110 68.5110 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 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 0.3553-0.6909 ( 379 PWs) bands (ev): 24.2201 24.2201 29.4641 29.4641 31.5338 31.5338 31.8748 31.8748 31.9578 31.9578 35.8594 35.8594 41.4045 41.4045 44.6457 44.6457 48.2618 48.2618 54.6702 54.6702 60.6686 60.6686 66.0140 66.0140 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 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 0.3553-0.5967 ( 380 PWs) bands (ev): 26.1181 26.1181 30.7128 30.7128 31.1104 31.1104 31.2419 31.2419 31.5825 31.5825 37.3034 37.3034 41.6263 41.6263 43.6598 43.6598 46.7202 46.7202 51.3144 51.3144 62.0054 62.0054 67.3542 67.3542 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 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 ( 383 PWs) bands (ev): 27.9949 27.9949 30.1626 30.1626 30.5380 30.5380 30.9507 30.9507 32.9798 32.9798 37.3641 37.3641 41.7145 41.7145 43.8479 43.8479 44.0634 44.0634 49.2840 49.2840 61.3104 61.3104 71.2891 71.2891 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 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 0.3553-0.4082 ( 375 PWs) bands (ev): 28.8498 28.8498 29.2565 29.2565 30.2895 30.2895 31.1542 31.1542 34.2271 34.2271 36.5025 36.5025 40.9118 40.9118 41.2283 41.2283 45.9989 45.9989 48.4371 48.4371 60.1009 60.1009 71.2537 71.2537 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 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 0.3553-0.3140 ( 372 PWs) bands (ev): 28.2235 28.2235 29.0529 29.0529 29.6657 29.6657 31.6974 31.6974 33.5240 33.5240 35.8015 35.8015 40.7277 40.7277 40.9387 40.9387 47.6506 47.6506 48.4476 48.4476 57.6629 57.6629 71.6058 71.6058 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 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 0.3553-0.2198 ( 370 PWs) bands (ev): 27.6348 27.6348 29.0782 29.0782 29.2186 29.2186 30.7634 30.7634 31.5474 31.5474 36.0788 36.0788 41.6867 41.6867 41.7784 41.7784 48.5829 48.5829 49.4683 49.4683 54.4259 54.4259 72.9786 72.9786 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 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 ( 368 PWs) bands (ev): 28.6713 28.6713 30.4761 30.4761 30.5091 30.5091 31.7040 31.7040 31.7627 31.7627 34.4069 34.4069 39.9118 39.9118 40.0192 40.0192 51.3917 51.3917 51.5384 51.5384 51.6189 51.6189 70.8801 70.8801 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 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 ( 370 PWs) bands (ev): 27.5018 27.5018 29.7118 29.7118 30.3751 30.3751 30.9780 30.9780 32.1528 32.1528 35.4594 35.4594 40.1356 40.1356 41.5843 41.5843 47.7561 47.7561 52.6474 52.6474 53.2843 53.2843 71.7320 71.7320 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 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 ( 378 PWs) bands (ev): 25.5175 25.5175 28.4684 28.4684 30.9762 30.9762 31.2657 31.2657 32.4264 32.4264 37.5800 37.5800 39.2589 39.2589 43.5081 43.5081 45.0870 45.0870 53.1005 53.1005 55.4948 55.4948 72.2395 72.2395 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 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 0.4441 0.1256 ( 376 PWs) bands (ev): 23.5063 23.5063 27.5969 27.5969 31.4421 31.4421 31.6497 31.6497 32.4918 32.4918 37.0346 37.0346 40.8397 40.8397 44.2603 44.2603 45.8277 45.8277 52.8461 52.8461 57.7255 57.7255 72.4830 72.4830 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 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 ( 371 PWs) bands (ev): 21.9110 21.9110 27.1455 27.1455 31.7526 31.7526 31.9562 31.9562 32.3676 32.3676 34.8131 34.8131 42.8115 42.8115 46.2897 46.2897 48.3607 48.3607 51.9892 51.9892 59.6403 59.6403 72.2859 72.2859 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 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 ( 375 PWs) bands (ev): 21.0910 21.0910 27.1247 27.1247 31.8281 31.8281 31.9522 31.9522 32.1382 32.1382 33.6974 33.6974 42.8846 42.8846 50.4394 50.4394 50.7877 50.7877 50.8543 50.8543 60.8275 60.8275 70.3986 70.3986 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 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 0.4082 ( 372 PWs) bands (ev): 21.2375 21.2375 27.5439 27.5439 31.1105 31.1105 32.0031 32.0031 32.1787 32.1787 33.8435 33.8435 42.6534 42.6534 49.1769 49.1769 52.1173 52.1173 55.3937 55.3937 59.9043 59.9043 67.4948 67.4948 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 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 0.4441-0.7223 ( 375 PWs) bands (ev): 22.2940 22.2940 28.3906 28.3906 30.7355 30.7355 31.9109 31.9109 32.0729 32.0729 34.7660 34.7660 42.3210 42.3210 47.3130 47.3130 52.4653 52.4653 56.2203 56.2203 59.9713 59.9713 64.8264 64.8264 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 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 ( 373 PWs) bands (ev): 24.0177 24.0177 29.6265 29.6265 30.6651 30.6651 31.6401 31.6401 31.8427 31.8427 36.2108 36.2108 42.1014 42.1014 45.0636 45.0636 51.2525 51.2525 52.2906 52.2906 62.9164 62.9164 64.3434 64.3434 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 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 0.4441-0.5339 ( 380 PWs) bands (ev): 26.1181 26.1181 30.7128 30.7128 31.1104 31.1104 31.2419 31.2419 31.5825 31.5825 37.3034 37.3034 41.6263 41.6263 43.6598 43.6598 46.7202 46.7202 51.3144 51.3144 62.0054 62.0054 67.3542 67.3542 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 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 ( 378 PWs) bands (ev): 28.2973 28.2973 30.3521 30.3521 31.1063 31.1063 31.2283 31.2283 32.9026 32.9026 36.7670 36.7670 40.0475 40.0475 42.4871 42.4871 45.3003 45.3003 50.5367 50.5367 61.0049 61.0049 68.3413 68.3413 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 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 0.4441-0.3454 ( 374 PWs) bands (ev): 29.5935 29.5935 30.1477 30.1477 30.8219 30.8219 31.5920 31.5920 34.1911 34.1911 34.9797 34.9797 39.3227 39.3227 39.4822 39.4822 47.6940 47.6940 50.1377 50.1377 58.8558 58.8558 68.7175 68.7175 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 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 ( 370 PWs) bands (ev): 29.0077 29.0077 30.5710 30.5710 31.1363 31.1363 31.6425 31.6425 33.5746 33.5746 33.9428 33.9428 38.7293 38.7293 39.5616 39.5616 49.8654 49.8654 50.3986 50.3986 55.4596 55.4596 69.7231 69.7231 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 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 ( 374 PWs) bands (ev): 30.2233 30.2233 31.4940 31.4940 31.6406 31.6406 32.2725 32.2725 33.6838 33.6838 33.7562 33.7562 37.2288 37.2288 37.3368 37.3368 51.5949 51.5949 51.7659 51.7659 53.7989 53.7989 68.5251 68.5251 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 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): 29.0127 29.0127 31.4703 31.4703 31.6862 31.6862 31.9720 31.9720 33.3050 33.3050 34.0733 34.0733 37.3907 37.3907 39.2933 39.2933 48.9429 48.9429 52.5702 52.5702 55.1789 55.1789 68.8377 68.8377 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 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): 26.9930 26.9930 30.3285 30.3285 31.6455 31.6455 31.8568 31.8568 33.9342 33.9342 35.8899 35.8899 37.0403 37.0403 41.9788 41.9788 46.0060 46.0060 54.0813 54.0813 56.5109 56.5109 68.9095 68.9095 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 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 ( 376 PWs) bands (ev): 24.7656 24.7656 29.0418 29.0418 31.7850 31.7850 31.9840 31.9840 33.8554 33.8554 35.4931 35.4931 39.2785 39.2785 44.4993 44.4993 45.2096 45.2096 55.9389 55.9389 56.9614 56.9614 68.8380 68.8380 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 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 0.5329 0.1884 ( 376 PWs) bands (ev): 22.7267 22.7267 28.1013 28.1013 31.9023 31.9023 32.0951 32.0951 32.9766 32.9766 34.0034 34.0034 42.0486 42.0486 45.4394 45.4394 48.7518 48.7518 56.5310 56.5310 57.9033 57.9033 68.5110 68.5110 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 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 ( 372 PWs) bands (ev): 21.2375 21.2375 27.5439 27.5439 31.1105 31.1105 32.0031 32.0031 32.1787 32.1787 33.8435 33.8435 42.6534 42.6534 49.1769 49.1769 52.1173 52.1173 55.3937 55.3937 59.9043 59.9043 67.4948 67.4948 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 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 0.3768 ( 380 PWs) bands (ev): 20.6120 20.6120 27.3999 27.3999 30.0663 30.0663 32.0317 32.0317 32.2068 32.2068 33.8822 33.8822 42.7105 42.7105 52.5467 52.5467 54.2900 54.2900 54.4701 54.4701 61.5560 61.5560 65.6438 65.6451 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 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 0.5329-0.7537 ( 379 PWs) bands (ev): 20.9989 20.9989 27.6874 27.6874 30.0148 30.0148 32.0011 32.0011 32.1700 32.1700 34.1404 34.1404 42.5927 42.5927 50.5229 50.5229 54.7593 54.7593 57.5430 57.5430 59.0622 59.0622 64.6546 64.6546 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 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 0.5329-0.6595 ( 375 PWs) bands (ev): 22.2940 22.2940 28.3906 28.3906 30.7355 30.7355 31.9109 31.9109 32.0729 32.0729 34.7660 34.7660 42.3210 42.3210 47.3130 47.3130 52.4653 52.4653 56.2203 56.2203 59.9713 59.9713 64.8264 64.8264 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 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 ( 379 PWs) bands (ev): 24.2201 24.2201 29.4641 29.4641 31.5338 31.5338 31.8748 31.8748 31.9578 31.9578 35.8594 35.8594 41.4045 41.4045 44.6457 44.6457 48.2618 48.2618 54.6702 54.6702 60.6686 60.6686 66.0140 66.0140 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 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 0.5329-0.4711 ( 380 PWs) bands (ev): 26.4720 26.4720 30.7913 30.7913 31.4435 31.4435 31.8575 31.8575 32.4646 32.4646 36.7031 36.7031 38.8327 38.8327 44.0319 44.0319 44.8509 44.8509 53.3064 53.3064 60.2864 60.2864 66.8619 66.8619 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 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 0.5329-0.3768 ( 373 PWs) bands (ev): 28.7259 28.7259 31.1769 31.1769 31.5242 31.5242 32.6192 32.6192 32.8893 32.8893 35.1250 35.1250 37.7437 37.7437 40.3313 40.3313 47.0118 47.0118 52.1844 52.1844 58.8179 58.8179 67.4009 67.4009 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 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): 30.2914 30.2914 31.1812 31.1812 31.5513 31.5513 32.7573 32.7573 33.5289 33.5289 34.0672 34.0672 37.4087 37.4087 37.5132 37.5132 49.8171 49.8171 51.5707 51.5707 56.2700 56.2700 67.9811 67.9811 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 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 ( 364 PWs) bands (ev): 24.9053 24.9053 25.4986 25.4986 26.4632 26.4632 26.7190 26.7190 26.8520 26.8520 38.7336 38.7336 44.7948 44.7948 45.6738 45.6738 46.0488 46.0488 52.1566 52.1566 56.6441 56.6441 68.6740 68.6740 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 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.0000 ( 361 PWs) bands (ev): 25.3524 25.3524 25.4939 25.4939 25.7867 25.7867 26.0347 26.0347 26.5268 26.5268 38.1963 38.1963 44.9445 44.9445 45.7828 45.7828 46.2911 46.2911 53.7649 53.7649 56.1975 56.1975 67.7243 67.7243 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 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 0.1332 0.1884 ( 368 PWs) bands (ev): 24.8225 24.8225 25.9047 25.9047 27.4480 27.4480 27.7211 27.7211 28.1560 28.1560 39.7836 39.7836 43.8630 43.8630 45.4286 45.4286 46.1233 46.1233 49.4087 49.4087 56.5605 56.5605 71.1859 71.1859 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 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 0.2826 ( 372 PWs) bands (ev): 25.3081 25.3081 26.7660 26.7660 28.4985 28.4985 29.4465 29.4465 29.6536 29.6536 39.4192 39.4192 43.1164 43.1164 44.6575 44.6575 45.8300 45.8300 48.4666 48.4666 56.0250 56.0250 74.3630 74.3630 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 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 0.3768 ( 371 PWs) bands (ev): 26.2653 26.2653 28.0831 28.0831 29.6940 29.6940 30.9323 30.9323 31.6378 31.6378 37.4236 37.4236 41.4438 41.4438 42.8446 42.8446 46.1244 46.1244 50.1386 50.1386 55.8627 55.8627 73.9102 73.9102 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 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 0.4711 ( 373 PWs) bands (ev): 27.5959 27.5959 29.7868 29.7868 30.8474 30.8474 31.7094 31.7094 33.6443 33.6443 35.3959 35.3959 38.7486 38.7486 41.3518 41.3518 46.9183 46.9183 51.5347 51.5347 56.6990 56.6990 70.3324 70.3324 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 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 ( 378 PWs) bands (ev): 29.1587 29.1587 30.8328 30.8328 31.6361 31.6361 32.1169 32.1169 33.6848 33.6848 34.7062 34.7062 37.6347 37.6347 39.7288 39.7288 47.7007 47.7007 51.7894 51.7894 58.0665 58.0665 67.9136 67.9136 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 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): 25.3905 25.3905 26.4286 26.4286 27.6636 27.6636 28.0778 28.0778 28.2238 28.2238 39.2816 39.2816 44.4809 44.4809 44.9762 44.9762 45.5923 45.5923 50.0500 50.0500 55.2949 55.2949 71.8359 71.8359 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 1.0000 1.0000 1.0000 1.0000 0.7373 0.7373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.0314 ( 366 PWs) bands (ev): 25.8161 25.8161 26.1889 26.1889 26.5774 26.5774 27.4382 27.4382 27.8704 27.8704 39.1911 39.1911 43.9817 43.9817 45.4980 45.4980 46.0901 46.0901 50.9501 50.9501 55.2658 55.2658 70.6944 70.6944 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 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 = 0.0769 0.2221 0.0628 ( 368 PWs) bands (ev): 24.8225 24.8225 25.9047 25.9047 27.4480 27.4480 27.7211 27.7211 28.1560 28.1560 39.7836 39.7836 43.8630 43.8630 45.4286 45.4286 46.1233 46.1233 49.4087 49.4087 56.5605 56.5605 71.1859 71.1859 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 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 0.1570 ( 361 PWs) bands (ev): 23.9809 23.9809 25.9871 25.9871 28.5202 28.5202 28.7749 28.7749 28.9248 28.9248 40.8570 40.8570 43.9915 43.9915 45.0944 45.0944 45.2777 45.2777 47.5715 47.5715 57.5067 57.5067 73.1771 73.1771 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 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 ( 364 PWs) bands (ev): 23.8201 23.8201 26.4782 26.4782 29.6732 29.6732 29.9445 29.9445 30.2124 30.2124 41.2314 41.2314 42.4985 42.4985 43.1287 43.1287 46.1619 46.1619 48.0015 48.0015 57.6354 57.6354 76.1604 76.1604 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 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 0.3454 ( 373 PWs) bands (ev): 24.3739 24.3739 27.3888 27.3888 30.6225 30.6225 31.2624 31.2624 31.8114 31.8114 39.5574 39.5574 39.9823 39.9823 42.8565 42.8565 46.2896 46.2896 50.5521 50.5521 57.4189 57.4189 74.4162 74.4162 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 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 0.4397 ( 375 PWs) bands (ev): 25.5219 25.5219 28.7040 28.7040 31.3901 31.3901 31.8132 31.8132 33.6742 33.6742 37.2212 37.2212 38.2526 38.2526 42.9086 42.9086 45.9533 45.9533 52.7632 52.7632 57.7244 57.7244 70.6835 70.6835 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 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 ( 376 PWs) bands (ev): 27.0901 27.0901 30.2520 30.2520 31.4374 31.4374 31.8704 31.8704 33.4420 33.4420 36.9519 36.9519 37.5402 37.5402 42.6260 42.6260 45.6550 45.6550 52.7849 52.7849 59.4685 59.4685 67.8136 67.8136 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 1.0000 1.0000 1.0000 1.0000 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.5967 ( 378 PWs) bands (ev): 28.8061 28.8061 29.8082 29.8082 31.6791 31.6791 31.8583 31.8583 32.5809 32.5809 36.5375 36.5375 38.7989 38.7989 41.8717 41.8717 45.8267 45.8267 51.5365 51.5365 60.6315 60.6315 67.2323 67.2323 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 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): 28.2600 28.2600 29.4692 29.4692 31.1082 31.1082 31.3615 31.3615 34.0325 34.0325 36.4910 36.4910 38.9726 38.9726 41.5772 41.5772 46.3166 46.3166 50.2359 50.2359 59.7623 59.7623 69.5178 69.5178 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 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 ( 376 PWs) bands (ev): 26.8984 26.8984 28.3489 28.3489 30.3348 30.3348 31.7345 31.7345 33.5225 33.5225 37.1199 37.1199 40.0538 40.0538 41.7060 41.7060 46.7966 46.7966 49.0637 49.0637 58.3484 58.3484 72.3877 72.3877 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 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 0.2221-0.3140 ( 374 PWs) bands (ev): 25.8565 25.8565 27.3837 27.3837 29.3801 29.3801 30.9865 30.9865 31.5043 31.5043 38.6271 38.6271 41.9387 41.9387 42.4843 42.4843 46.7599 46.7599 48.2334 48.2334 56.9931 56.9931 75.4567 75.4567 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 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 0.2221-0.2198 ( 372 PWs) bands (ev): 25.3081 25.3081 26.7660 26.7660 28.4985 28.4985 29.4465 29.4465 29.6536 29.6536 39.4192 39.4192 43.1164 43.1164 44.6575 44.6575 45.8300 45.8300 48.4666 48.4666 56.0250 56.0250 74.3630 74.3630 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 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 0.3109-0.1570 ( 371 PWs) bands (ev): 26.2760 26.2760 27.8464 27.8464 28.9805 28.9805 29.6770 29.6770 30.0415 30.0415 37.7241 37.7241 43.1333 43.1333 43.5976 43.5976 46.3172 46.3172 50.3272 50.3272 54.0707 54.0707 74.2608 74.2608 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 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 0.3109-0.0628 ( 371 PWs) bands (ev): 26.5688 26.5688 27.4246 27.4246 27.7638 27.7638 29.2892 29.2892 29.4546 29.4546 38.2324 38.2324 43.3664 43.3664 44.6279 44.6279 46.4413 46.4413 49.3172 49.3172 54.4099 54.4099 73.7192 73.7192 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 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 0.0314 ( 372 PWs) bands (ev): 25.3081 25.3081 26.7660 26.7660 28.4985 28.4985 29.4465 29.4465 29.6536 29.6536 39.4192 39.4192 43.1164 43.1164 44.6575 44.6575 45.8300 45.8300 48.4666 48.4666 56.0250 56.0250 74.3630 74.3630 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 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 0.1256 ( 364 PWs) bands (ev): 23.8201 23.8201 26.4782 26.4782 29.6732 29.6732 29.9445 29.9445 30.2124 30.2124 41.2314 41.2314 42.4985 42.4985 43.1287 43.1287 46.1619 46.1619 48.0015 48.0015 57.6354 57.6354 76.1604 76.1604 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 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 0.2198 ( 365 PWs) bands (ev): 22.8941 22.8941 26.5836 26.5836 30.5935 30.5935 30.8431 30.8431 30.9248 30.9248 39.4971 39.4971 42.7424 42.7424 44.2023 44.2023 45.9034 45.9034 48.7406 48.7406 58.6022 58.6022 76.8894 76.8894 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 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 0.3140 ( 367 PWs) bands (ev): 22.7869 22.7869 27.0784 27.0784 31.3393 31.3393 31.6226 31.6226 32.0116 32.0116 37.0226 37.0226 42.7878 42.7878 43.3464 43.3464 47.5371 47.5371 50.7669 50.7669 58.8108 58.8108 74.2423 74.2423 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 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 0.4082 ( 374 PWs) bands (ev): 23.5056 23.5056 27.9558 27.9558 31.7475 31.7475 31.9568 31.9568 33.6362 33.6362 34.9514 34.9514 41.5105 41.5105 43.2938 43.2938 48.2141 48.2141 53.4648 53.4648 58.6508 58.6508 70.8518 70.8518 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 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 0.3109-0.7223 ( 373 PWs) bands (ev): 24.8787 24.8787 29.1916 29.1916 31.5479 31.5479 32.0095 32.0095 32.8516 32.8516 36.0642 36.0642 40.4012 40.4012 43.5172 43.5172 47.5592 47.5592 53.9751 53.9751 60.0100 60.0100 67.6442 67.6442 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 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 ( 378 PWs) bands (ev): 26.6487 26.6487 30.2733 30.2733 31.0078 31.0078 31.5290 31.5290 31.9703 31.9703 37.6230 37.6230 40.2574 40.2574 43.9108 43.9108 45.7157 45.7157 52.1893 52.1893 62.0470 62.0470 66.5325 66.5325 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 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.5339 ( 375 PWs) bands (ev): 28.3534 28.3534 29.2625 29.2625 30.5280 30.5280 31.5509 31.5509 32.7697 32.7697 37.7428 37.7428 40.8070 40.8070 42.8801 42.8801 45.3069 45.3069 50.1347 50.1347 61.4922 61.4922 69.5114 69.5114 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 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 0.3109-0.4397 ( 380 PWs) bands (ev): 27.9865 27.9865 28.7115 28.7115 30.9555 30.9555 31.1957 31.1957 34.0821 34.0821 37.3104 37.3104 40.2184 40.2184 41.3296 41.3296 47.0622 47.0622 48.4373 48.4373 60.2967 60.2967 72.0148 72.0148 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 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 ( 376 PWs) bands (ev): 26.8984 26.8984 28.3489 28.3489 30.3348 30.3348 31.7345 31.7345 33.5225 33.5225 37.1199 37.1199 40.0538 40.0538 41.7060 41.7060 46.7966 46.7966 49.0637 49.0637 58.3484 58.3484 72.3877 72.3877 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 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 0.3109-0.2512 ( 371 PWs) bands (ev): 26.2653 26.2653 28.0831 28.0831 29.6940 29.6940 30.9323 30.9323 31.6378 31.6378 37.4236 37.4236 41.4438 41.4438 42.8446 42.8446 46.1244 46.1244 50.1386 50.1386 55.8627 55.8627 73.9102 73.9102 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 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 0.3997-0.1884 ( 370 PWs) bands (ev): 27.5018 27.5018 29.7118 29.7118 30.3751 30.3751 30.9780 30.9780 32.1528 32.1528 35.4594 35.4594 40.1356 40.1356 41.5843 41.5843 47.7561 47.7561 52.6474 52.6474 53.2843 53.2843 71.7320 71.7320 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 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 ( 370 PWs) bands (ev): 27.6348 27.6348 29.0782 29.0782 29.2186 29.2186 30.7634 30.7634 31.5474 31.5474 36.0788 36.0788 41.6867 41.6867 41.7784 41.7784 48.5829 48.5829 49.4683 49.4683 54.4259 54.4259 72.9786 72.9786 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 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 ( 371 PWs) bands (ev): 26.2653 26.2653 28.0831 28.0831 29.6940 29.6940 30.9323 30.9323 31.6378 31.6378 37.4236 37.4236 41.4438 41.4438 42.8446 42.8446 46.1244 46.1244 50.1386 50.1386 55.8627 55.8627 73.9102 73.9102 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 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 ( 373 PWs) bands (ev): 24.3739 24.3739 27.3888 27.3888 30.6225 30.6225 31.2624 31.2624 31.8114 31.8114 39.5574 39.5574 39.9823 39.9823 42.8565 42.8565 46.2896 46.2896 50.5521 50.5521 57.4189 57.4189 74.4162 74.4162 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 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 0.1884 ( 367 PWs) bands (ev): 22.7869 22.7869 27.0784 27.0784 31.3393 31.3393 31.6226 31.6226 32.0116 32.0116 37.0226 37.0226 42.7878 42.7878 43.3464 43.3464 47.5371 47.5371 50.7669 50.7669 58.8108 58.8108 74.2423 74.2423 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 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 ( 371 PWs) bands (ev): 21.9110 21.9110 27.1455 27.1455 31.7526 31.7526 31.9562 31.9562 32.3676 32.3676 34.8131 34.8131 42.8115 42.8115 46.2897 46.2897 48.3607 48.3607 51.9892 51.9892 59.6403 59.6403 72.2859 72.2859 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 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): 21.9617 21.9617 27.5710 27.5710 31.9207 31.9207 32.1102 32.1102 32.6171 32.6171 33.7127 33.7127 42.6144 42.6144 46.2070 46.2070 50.7362 50.7362 53.9405 53.9405 59.5230 59.5230 70.4578 70.4578 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 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 ( 373 PWs) bands (ev): 22.9038 22.9038 28.3401 28.3401 31.6133 31.6133 31.8657 31.8657 32.1322 32.1322 34.8579 34.8579 42.2165 42.2165 45.3667 45.3667 51.4581 51.4581 55.0913 55.0913 59.7396 59.7396 67.1354 67.1354 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 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 0.3997-0.6595 ( 377 PWs) bands (ev): 24.5056 24.5056 29.4181 29.4181 30.9969 30.9969 31.2700 31.2700 32.0503 32.0503 36.6422 36.6422 41.9326 41.9326 44.3074 44.3074 49.8827 49.8827 53.2850 53.2850 62.5913 62.5913 64.9485 64.9485 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 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 0.3997-0.5653 ( 380 PWs) bands (ev): 26.4566 26.4566 30.1787 30.1787 30.4532 30.4532 31.2619 31.2619 31.8690 31.8690 37.9211 37.9211 42.3688 42.3688 42.8793 42.8793 46.9500 46.9500 51.3506 51.3506 62.4518 62.4518 67.4099 67.4099 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 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 ( 375 PWs) bands (ev): 28.3534 28.3534 29.2625 29.2625 30.5280 30.5280 31.5509 31.5509 32.7697 32.7697 37.7428 37.7428 40.8070 40.8070 42.8801 42.8801 45.3069 45.3069 50.1347 50.1347 61.4922 61.4922 69.5114 69.5114 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 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 0.3997-0.3768 ( 377 PWs) bands (ev): 28.2600 28.2600 29.4692 29.4692 31.1082 31.1082 31.3615 31.3615 34.0325 34.0325 36.4910 36.4910 38.9726 38.9726 41.5772 41.5772 46.3166 46.3166 50.2359 50.2359 59.7623 59.7623 69.5178 69.5178 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 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 ( 373 PWs) bands (ev): 27.5959 27.5959 29.7868 29.7868 30.8474 30.8474 31.7094 31.7094 33.6443 33.6443 35.3959 35.3959 38.7486 38.7486 41.3518 41.3518 46.9183 46.9183 51.5347 51.5347 56.6990 56.6990 70.3324 70.3324 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 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 ( 372 PWs) bands (ev): 29.0127 29.0127 31.4703 31.4703 31.6862 31.6862 31.9720 31.9720 33.3050 33.3050 34.0733 34.0733 37.3907 37.3907 39.2933 39.2933 48.9429 48.9429 52.5702 52.5702 55.1789 55.1789 68.8377 68.8377 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 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 ( 370 PWs) bands (ev): 29.0077 29.0077 30.5710 30.5710 31.1363 31.1363 31.6425 31.6425 33.5746 33.5746 33.9428 33.9428 38.7293 38.7293 39.5616 39.5616 49.8654 49.8654 50.3986 50.3986 55.4596 55.4596 69.7231 69.7231 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 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 ( 373 PWs) bands (ev): 27.5959 27.5959 29.7868 29.7868 30.8474 30.8474 31.7094 31.7094 33.6443 33.6443 35.3959 35.3959 38.7486 38.7486 41.3518 41.3518 46.9183 46.9183 51.5347 51.5347 56.6990 56.6990 70.3324 70.3324 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 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): 25.5219 25.5219 28.7040 28.7040 31.3901 31.3901 31.8132 31.8132 33.6742 33.6742 37.2212 37.2212 38.2526 38.2526 42.9086 42.9086 45.9533 45.9533 52.7632 52.7632 57.7244 57.7244 70.6835 70.6835 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 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): 23.5056 23.5056 27.9558 27.9558 31.7475 31.7475 31.9568 31.9568 33.6362 33.6362 34.9514 34.9514 41.5105 41.5105 43.2938 43.2938 48.2141 48.2141 53.4648 53.4648 58.6508 58.6508 70.8518 70.8518 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 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 0.2512 ( 372 PWs) bands (ev): 21.9617 21.9617 27.5710 27.5710 31.9207 31.9207 32.1102 32.1102 32.6171 32.6171 33.7127 33.7127 42.6144 42.6144 46.2070 46.2070 50.7362 50.7362 53.9405 53.9405 59.5230 59.5230 70.4578 70.4578 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 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): 21.2375 21.2375 27.5439 27.5439 31.1105 31.1105 32.0031 32.0031 32.1787 32.1787 33.8435 33.8435 42.6534 42.6534 49.1769 49.1769 52.1173 52.1173 55.3937 55.3937 59.9043 59.9043 67.4948 67.4948 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 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 0.4885-0.7851 ( 370 PWs) bands (ev): 21.5086 21.5086 27.8406 27.8406 30.5147 30.5147 31.9372 31.9372 32.1648 32.1648 34.2908 34.2908 42.5186 42.5186 48.7109 48.7109 54.3687 54.3687 56.5830 56.5830 58.9111 58.9111 65.9080 65.9080 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 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 0.4885-0.6909 ( 372 PWs) bands (ev): 22.6893 22.6893 28.4567 28.4567 30.6299 30.6299 31.6651 31.6651 32.1261 32.1261 35.2375 35.2375 42.2803 42.2803 46.7225 46.7225 53.9996 53.9996 54.4339 54.4339 60.9309 60.9309 64.4906 64.4906 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 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 ( 377 PWs) bands (ev): 24.5056 24.5056 29.4181 29.4181 30.9969 30.9969 31.2700 31.2700 32.0503 32.0503 36.6422 36.6422 41.9326 41.9326 44.3074 44.3074 49.8827 49.8827 53.2850 53.2850 62.5913 62.5913 64.9485 64.9485 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 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 0.4885-0.5025 ( 378 PWs) bands (ev): 26.6487 26.6487 30.2733 30.2733 31.0078 31.0078 31.5290 31.5290 31.9703 31.9703 37.6230 37.6230 40.2574 40.2574 43.9108 43.9108 45.7157 45.7157 52.1893 52.1893 62.0470 62.0470 66.5325 66.5325 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 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.4082 ( 378 PWs) bands (ev): 28.8061 28.8061 29.8082 29.8082 31.6791 31.6791 31.8583 31.8583 32.5809 32.5809 36.5375 36.5375 38.7989 38.7989 41.8717 41.8717 45.8267 45.8267 51.5365 51.5365 60.6315 60.6315 67.2323 67.2323 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 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 ( 378 PWs) bands (ev): 29.1587 29.1587 30.8328 30.8328 31.6361 31.6361 32.1169 32.1169 33.6848 33.6848 34.7062 34.7062 37.6347 37.6347 39.7288 39.7288 47.7007 47.7007 51.7894 51.7894 58.0665 58.0665 67.9136 67.9136 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 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): 30.2914 30.2914 31.1812 31.1812 31.5513 31.5513 32.7573 32.7573 33.5289 33.5289 34.0672 34.0672 37.4087 37.4087 37.5132 37.5132 49.8171 49.8171 51.5707 51.5707 56.2700 56.2700 67.9811 67.9811 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 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 ( 378 PWs) bands (ev): 29.1587 29.1587 30.8328 30.8328 31.6361 31.6361 32.1169 32.1169 33.6848 33.6848 34.7062 34.7062 37.6347 37.6347 39.7288 39.7288 47.7007 47.7007 51.7894 51.7894 58.0665 58.0665 67.9136 67.9136 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 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 ( 376 PWs) bands (ev): 27.0901 27.0901 30.2520 30.2520 31.4374 31.4374 31.8704 31.8704 33.4420 33.4420 36.9519 36.9519 37.5402 37.5402 42.6260 42.6260 45.6550 45.6550 52.7849 52.7849 59.4685 59.4685 67.8136 67.8136 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 1.0000 1.0000 1.0000 1.0000 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.5339 ( 373 PWs) bands (ev): 24.8787 24.8787 29.1916 29.1916 31.5479 31.5479 32.0095 32.0095 32.8516 32.8516 36.0642 36.0642 40.4012 40.4012 43.5172 43.5172 47.5592 47.5592 53.9751 53.9751 60.0100 60.0100 67.6442 67.6442 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 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 ( 373 PWs) bands (ev): 22.9038 22.9038 28.3401 28.3401 31.6133 31.6133 31.8657 31.8657 32.1322 32.1322 34.8579 34.8579 42.2165 42.2165 45.3667 45.3667 51.4581 51.4581 55.0913 55.0913 59.7396 59.7396 67.1354 67.1354 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 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 0.7223 ( 370 PWs) bands (ev): 21.5086 21.5086 27.8406 27.8406 30.5147 30.5147 31.9372 31.9372 32.1648 32.1648 34.2908 34.2908 42.5186 42.5186 48.7109 48.7109 54.3687 54.3687 56.5830 56.5830 58.9111 58.9111 65.9080 65.9080 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 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 = 0.0769-0.5774-0.4082 ( 379 PWs) bands (ev): 20.9989 20.9989 27.6874 27.6874 30.0148 30.0148 32.0011 32.0011 32.1700 32.1700 34.1404 34.1404 42.5927 42.5927 50.5229 50.5229 54.7593 54.7593 57.5430 57.5430 59.0622 59.0622 64.6546 64.6546 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 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 0.2665-0.1884 ( 369 PWs) bands (ev): 24.4726 24.4726 26.9950 26.9950 29.8783 29.8783 30.1813 30.1813 30.3696 30.3696 39.7405 39.7405 42.1618 42.1618 44.3184 44.3184 44.6580 44.6580 49.7119 49.7119 56.6016 56.6016 75.7765 75.7765 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 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 0.2665-0.0942 ( 372 PWs) bands (ev): 25.3081 25.3081 26.7660 26.7660 28.4985 28.4985 29.4465 29.4465 29.6536 29.6536 39.4192 39.4192 43.1164 43.1164 44.6575 44.6575 45.8300 45.8300 48.4666 48.4666 56.0250 56.0250 74.3630 74.3630 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 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 0.2665-0.0000 ( 371 PWs) bands (ev): 26.2791 26.2791 26.6882 26.6882 27.3371 27.3371 29.1806 29.1806 29.4522 29.4522 39.2470 39.2470 42.6721 42.6721 46.0541 46.0541 46.4586 46.4586 47.4248 47.4248 55.7517 55.7517 73.7474 73.7474 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 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 0.2665 0.2826 ( 373 PWs) bands (ev): 24.3739 24.3739 27.3888 27.3888 30.6225 30.6225 31.2624 31.2624 31.8114 31.8114 39.5574 39.5574 39.9823 39.9823 42.8565 42.8565 46.2896 46.2896 50.5521 50.5521 57.4189 57.4189 74.4162 74.4162 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 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 0.3768 ( 378 PWs) bands (ev): 25.0330 25.0330 28.0082 28.0082 31.2159 31.2159 31.8148 31.8148 33.5321 33.5321 37.4289 37.4289 39.6975 39.6975 41.8843 41.8843 47.9907 47.9907 50.4961 50.4961 58.7304 58.7304 72.4507 72.4507 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 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 0.2665-0.7537 ( 376 PWs) bands (ev): 26.2758 26.2758 28.8715 28.8715 31.3058 31.3058 31.7197 31.7197 33.6798 33.6798 37.4979 37.4979 39.0725 39.0725 42.0633 42.0633 47.7844 47.7844 50.8853 50.8853 60.2813 60.2813 70.1516 70.1516 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 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 ( 377 PWs) bands (ev): 27.8399 27.8399 29.2659 29.2659 30.7317 30.7317 31.9214 31.9214 32.2758 32.2758 38.6805 38.6805 39.0234 39.0234 43.2874 43.2874 45.6083 45.6083 51.6960 51.6960 61.9284 61.9284 67.1904 67.1904 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 1.0000 1.0000 1.0000 1.0000 0.4646 0.4646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.2198 ( 378 PWs) bands (ev): 25.5175 25.5175 28.4684 28.4684 30.9762 30.9762 31.2657 31.2657 32.4264 32.4264 37.5800 37.5800 39.2589 39.2589 43.5081 43.5081 45.0870 45.0870 53.1005 53.1005 55.4948 55.4948 72.2395 72.2395 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 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 0.3553-0.1256 ( 371 PWs) bands (ev): 26.2653 26.2653 28.0831 28.0831 29.6940 29.6940 30.9323 30.9323 31.6378 31.6378 37.4236 37.4236 41.4438 41.4438 42.8446 42.8446 46.1244 46.1244 50.1386 50.1386 55.8627 55.8627 73.9102 73.9102 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 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 0.3553-0.0314 ( 372 PWs) bands (ev): 27.0951 27.0951 27.6832 27.6832 28.4205 28.4205 30.8559 30.8559 31.4224 31.4224 37.6964 37.6964 41.8999 41.8999 43.7823 43.7823 46.9628 46.9628 47.2952 47.2952 56.4581 56.4581 75.1416 75.1416 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 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 0.0628 ( 374 PWs) bands (ev): 25.8565 25.8565 27.3837 27.3837 29.3801 29.3801 30.9865 30.9865 31.5043 31.5043 38.6271 38.6271 41.9387 41.9387 42.4843 42.4843 46.7599 46.7599 48.2334 48.2334 56.9931 56.9931 75.4567 75.4567 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 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 0.1570 ( 373 PWs) bands (ev): 24.3739 24.3739 27.3888 27.3888 30.6225 30.6225 31.2624 31.2624 31.8114 31.8114 39.5574 39.5574 39.9823 39.9823 42.8565 42.8565 46.2896 46.2896 50.5521 50.5521 57.4189 57.4189 74.4162 74.4162 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 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 0.2512 ( 376 PWs) bands (ev): 23.5063 23.5063 27.5969 27.5969 31.4421 31.4421 31.6497 31.6497 32.4918 32.4918 37.0346 37.0346 40.8397 40.8397 44.2603 44.2603 45.8277 45.8277 52.8461 52.8461 57.7255 57.7255 72.4830 72.4830 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 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): 23.5056 23.5056 27.9558 27.9558 31.7475 31.7475 31.9568 31.9568 33.6362 33.6362 34.9514 34.9514 41.5105 41.5105 43.2938 43.2938 48.2141 48.2141 53.4648 53.4648 58.6508 58.6508 70.8518 70.8518 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 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 0.3553-0.7851 ( 382 PWs) bands (ev): 24.3500 24.3500 28.4759 28.4759 31.5231 31.5231 32.0073 32.0073 32.9812 32.9812 35.7594 35.7594 42.0023 42.0023 42.1806 42.1806 50.8891 50.8891 51.7873 51.7873 60.2950 60.2950 70.3009 70.3010 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 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 0.3553-0.6909 ( 378 PWs) bands (ev): 25.8114 25.8114 29.1521 29.1521 30.5874 30.5874 31.7094 31.7094 32.1338 32.1338 37.9073 37.9073 41.3326 41.3326 42.6546 42.6546 48.6605 48.6605 52.7739 52.7739 62.1899 62.1899 66.8970 66.8970 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 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 0.3553-0.5967 ( 381 PWs) bands (ev): 27.5288 27.5288 28.9655 28.9655 30.0418 30.0418 31.2965 31.2965 32.0942 32.0942 39.2134 39.2134 41.2022 41.2022 43.0873 43.0873 46.1052 46.1052 52.6274 52.6274 63.2690 63.2690 66.1127 66.1127 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 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): 27.5432 27.5432 28.8071 28.8071 30.2627 30.2627 31.9054 31.9054 32.3645 32.3645 38.9974 38.9974 40.5720 40.5720 41.8478 41.8478 47.3241 47.3241 51.0541 51.0541 61.9001 61.9001 69.3958 69.3958 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 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 ( 376 PWs) bands (ev): 26.2758 26.2758 28.8715 28.8715 31.3058 31.3058 31.7197 31.7197 33.6798 33.6798 37.4979 37.4979 39.0725 39.0725 42.0633 42.0633 47.7844 47.7844 50.8853 50.8853 60.2813 60.2813 70.1516 70.1516 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 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): 25.5219 25.5219 28.7040 28.7040 31.3901 31.3901 31.8132 31.8132 33.6742 33.6742 37.2212 37.2212 38.2526 38.2526 42.9086 42.9086 45.9533 45.9533 52.7632 52.7632 57.7244 57.7244 70.6835 70.6835 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 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): 26.9930 26.9930 30.3285 30.3285 31.6455 31.6455 31.8568 31.8568 33.9342 33.9342 35.8899 35.8899 37.0403 37.0403 41.9788 41.9788 46.0060 46.0060 54.0813 54.0813 56.5109 56.5109 68.9095 68.9095 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 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 ( 373 PWs) bands (ev): 27.5959 27.5959 29.7868 29.7868 30.8474 30.8474 31.7094 31.7094 33.6443 33.6443 35.3959 35.3959 38.7486 38.7486 41.3518 41.3518 46.9183 46.9183 51.5347 51.5347 56.6990 56.6990 70.3324 70.3324 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 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 ( 372 PWs) bands (ev): 28.2235 28.2235 29.0529 29.0529 29.6657 29.6657 31.6974 31.6974 33.5240 33.5240 35.8015 35.8015 40.7277 40.7277 40.9387 40.9387 47.6506 47.6506 48.4476 48.4476 57.6629 57.6629 71.6058 71.6058 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 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 0.0314 ( 376 PWs) bands (ev): 26.8984 26.8984 28.3489 28.3489 30.3348 30.3348 31.7345 31.7345 33.5225 33.5225 37.1199 37.1199 40.0538 40.0538 41.7060 41.7060 46.7966 46.7966 49.0637 49.0637 58.3484 58.3484 72.3877 72.3877 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 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 0.1256 ( 378 PWs) bands (ev): 25.0330 25.0330 28.0082 28.0082 31.2159 31.2159 31.8148 31.8148 33.5321 33.5321 37.4289 37.4289 39.6975 39.6975 41.8843 41.8843 47.9907 47.9907 50.4961 50.4961 58.7304 58.7304 72.4507 72.4507 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 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 0.2198 ( 374 PWs) bands (ev): 23.5056 23.5056 27.9558 27.9558 31.7475 31.7475 31.9568 31.9568 33.6362 33.6362 34.9514 34.9514 41.5105 41.5105 43.2938 43.2938 48.2141 48.2141 53.4648 53.4648 58.6508 58.6508 70.8518 70.8518 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 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 0.3140 ( 376 PWs) bands (ev): 22.7267 22.7267 28.1013 28.1013 31.9023 31.9023 32.0951 32.0951 32.9766 32.9766 34.0034 34.0034 42.0486 42.0486 45.4394 45.4394 48.7518 48.7518 56.5310 56.5310 57.9033 57.9033 68.5110 68.5110 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 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 0.4441-0.8165 ( 373 PWs) bands (ev): 22.9038 22.9038 28.3401 28.3401 31.6133 31.6133 31.8657 31.8657 32.1322 32.1322 34.8579 34.8579 42.2165 42.2165 45.3667 45.3667 51.4581 51.4581 55.0913 55.0913 59.7396 59.7396 67.1354 67.1354 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 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 0.4441-0.7223 ( 376 PWs) bands (ev): 23.9716 23.9716 28.6649 28.6649 31.0377 31.0377 31.2561 31.2561 32.1596 32.1596 36.3423 36.3423 42.1302 42.1302 44.5826 44.5826 51.4959 51.4959 54.3516 54.3516 61.4459 61.4459 65.8484 65.8484 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 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 0.4441-0.6281 ( 380 PWs) bands (ev): 25.6404 25.6404 29.1969 29.1969 30.1946 30.1946 31.0217 31.0217 32.1491 32.1491 38.1700 38.1700 42.0582 42.0582 43.4844 43.4844 48.3114 48.3114 54.3504 54.3504 63.6195 63.6195 64.3553 64.3553 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 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 0.4441-0.5339 ( 381 PWs) bands (ev): 27.5288 27.5288 28.9655 28.9655 30.0418 30.0418 31.2965 31.2965 32.0942 32.0942 39.2134 39.2134 41.2022 41.2022 43.0873 43.0873 46.1052 46.1052 52.6274 52.6274 63.2690 63.2690 66.1127 66.1127 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 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 ( 377 PWs) bands (ev): 27.8399 27.8399 29.2659 29.2659 30.7317 30.7317 31.9214 31.9214 32.2758 32.2758 38.6805 38.6805 39.0234 39.0234 43.2874 43.2874 45.6083 45.6083 51.6960 51.6960 61.9284 61.9284 67.1904 67.1904 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 1.0000 1.0000 1.0000 1.0000 0.4646 0.4646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.3454 ( 376 PWs) bands (ev): 27.0901 27.0901 30.2520 30.2520 31.4374 31.4374 31.8704 31.8704 33.4420 33.4420 36.9519 36.9519 37.5402 37.5402 42.6260 42.6260 45.6550 45.6550 52.7849 52.7849 59.4685 59.4685 67.8136 67.8136 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 1.0000 1.0000 1.0000 1.0000 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.1256 ( 373 PWs) bands (ev): 28.7259 28.7259 31.1769 31.1769 31.5242 31.5242 32.6192 32.6192 32.8893 32.8893 35.1250 35.1250 37.7437 37.7437 40.3313 40.3313 47.0118 47.0118 52.1844 52.1844 58.8179 58.8179 67.4009 67.4009 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 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 ( 378 PWs) bands (ev): 29.1587 29.1587 30.8328 30.8328 31.6361 31.6361 32.1169 32.1169 33.6848 33.6848 34.7062 34.7062 37.6347 37.6347 39.7288 39.7288 47.7007 47.7007 51.7894 51.7894 58.0665 58.0665 67.9136 67.9136 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 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 ( 374 PWs) bands (ev): 29.5935 29.5935 30.1477 30.1477 30.8219 30.8219 31.5920 31.5920 34.1911 34.1911 34.9797 34.9797 39.3227 39.3227 39.4822 39.4822 47.6940 47.6940 50.1377 50.1377 58.8558 58.8558 68.7175 68.7175 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 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): 28.2600 28.2600 29.4692 29.4692 31.1082 31.1082 31.3615 31.3615 34.0325 34.0325 36.4910 36.4910 38.9726 38.9726 41.5772 41.5772 46.3166 46.3166 50.2359 50.2359 59.7623 59.7623 69.5178 69.5178 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 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 ( 376 PWs) bands (ev): 26.2758 26.2758 28.8715 28.8715 31.3058 31.3058 31.7197 31.7197 33.6798 33.6798 37.4979 37.4979 39.0725 39.0725 42.0633 42.0633 47.7844 47.7844 50.8853 50.8853 60.2813 60.2813 70.1516 70.1516 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 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 ( 382 PWs) bands (ev): 24.3500 24.3500 28.4759 28.4759 31.5231 31.5231 32.0073 32.0073 32.9812 32.9812 35.7594 35.7594 42.0023 42.0023 42.1806 42.1806 50.8891 50.8891 51.7873 51.7873 60.2950 60.2950 70.3010 70.3011 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 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 0.6909 ( 373 PWs) bands (ev): 22.9038 22.9038 28.3401 28.3401 31.6133 31.6133 31.8657 31.8657 32.1322 32.1322 34.8579 34.8579 42.2165 42.2165 45.3667 45.3667 51.4581 51.4581 55.0913 55.0913 59.7396 59.7396 67.1354 67.1354 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 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 = 0.1538-0.6218-0.4397 ( 375 PWs) bands (ev): 22.2940 22.2940 28.3906 28.3906 30.7355 30.7355 31.9109 31.9109 32.0729 32.0729 34.7660 34.7660 42.3210 42.3210 47.3130 47.3130 52.4653 52.4653 56.2203 56.2203 59.9713 59.9713 64.8264 64.8264 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 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 ( 372 PWs) bands (ev): 22.6893 22.6893 28.4567 28.4567 30.6299 30.6299 31.6651 31.6651 32.1261 32.1261 35.2375 35.2375 42.2803 42.2803 46.7225 46.7225 53.9996 53.9996 54.4339 54.4339 60.9309 60.9309 64.4906 64.4906 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 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 ( 376 PWs) bands (ev): 23.9716 23.9716 28.6649 28.6649 31.0377 31.0377 31.2561 31.2561 32.1596 32.1596 36.3423 36.3423 42.1302 42.1302 44.5826 44.5826 51.4959 51.4959 54.3516 54.3516 61.4459 61.4459 65.8484 65.8484 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 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 = 0.1538-0.6218-0.1570 ( 378 PWs) bands (ev): 25.8114 25.8114 29.1521 29.1521 30.5874 30.5874 31.7094 31.7094 32.1338 32.1338 37.9073 37.9073 41.3326 41.3326 42.6546 42.6546 48.6605 48.6605 52.7739 52.7739 62.1899 62.1899 66.8970 66.8970 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 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 = 0.1538-0.6218-0.0628 ( 377 PWs) bands (ev): 27.8399 27.8399 29.2659 29.2659 30.7317 30.7317 31.9214 31.9214 32.2758 32.2758 38.6805 38.6805 39.0234 39.0234 43.2874 43.2874 45.6083 45.6083 51.6960 51.6960 61.9284 61.9284 67.1904 67.1904 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 1.0000 1.0000 1.0000 1.0000 0.4646 0.4646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.0314 ( 378 PWs) bands (ev): 28.8061 28.8061 29.8082 29.8082 31.6791 31.6791 31.8583 31.8583 32.5809 32.5809 36.5375 36.5375 38.7989 38.7989 41.8717 41.8717 45.8267 45.8267 51.5365 51.5365 60.6315 60.6315 67.2323 67.2323 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 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 ( 376 PWs) bands (ev): 24.7656 24.7656 29.0418 29.0418 31.7850 31.7850 31.9840 31.9840 33.8554 33.8554 35.4931 35.4931 39.2785 39.2785 44.4993 44.4993 45.2096 45.2096 55.9389 55.9389 56.9614 56.9614 68.8380 68.8380 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 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 0.3997-0.1884 ( 375 PWs) bands (ev): 25.5219 25.5219 28.7040 28.7040 31.3901 31.3901 31.8132 31.8132 33.6742 33.6742 37.2212 37.2212 38.2526 38.2526 42.9086 42.9086 45.9533 45.9533 52.7632 52.7632 57.7244 57.7244 70.6835 70.6835 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 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 ( 376 PWs) bands (ev): 26.8984 26.8984 28.3489 28.3489 30.3348 30.3348 31.7345 31.7345 33.5225 33.5225 37.1199 37.1199 40.0538 40.0538 41.7060 41.7060 46.7966 46.7966 49.0637 49.0637 58.3484 58.3484 72.3877 72.3877 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 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 0.3997-0.0000 ( 373 PWs) bands (ev): 28.0367 28.0367 28.2304 28.2304 29.3135 29.3135 31.7111 31.7111 33.5033 33.5033 36.7624 36.7624 41.2291 41.2291 41.9063 41.9063 46.7295 46.7295 47.2773 47.2773 58.5197 58.5197 73.0546 73.0546 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 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 0.3997-0.8479 ( 373 PWs) bands (ev): 24.8787 24.8787 29.1916 29.1916 31.5479 31.5479 32.0095 32.0095 32.8516 32.8516 36.0642 36.0642 40.4012 40.4012 43.5172 43.5172 47.5592 47.5592 53.9751 53.9751 60.0100 60.0100 67.6442 67.6442 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 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 ( 378 PWs) bands (ev): 25.8114 25.8114 29.1521 29.1521 30.5874 30.5874 31.7094 31.7094 32.1338 32.1338 37.9073 37.9073 41.3326 41.3326 42.6546 42.6546 48.6605 48.6605 52.7739 52.7739 62.1899 62.1899 66.8970 66.8970 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 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 0.3997-0.6595 ( 382 PWs) bands (ev): 27.2769 27.2769 28.7693 28.7693 29.4613 29.4613 31.1397 31.1397 32.1646 32.1646 39.7654 39.7654 42.0861 42.0861 42.2863 42.2863 46.5236 46.5236 54.3343 54.3343 63.4792 63.4792 65.2207 65.2207 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 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 ( 380 PWs) bands (ev): 26.4720 26.4720 30.7913 30.7913 31.4435 31.4435 31.8575 31.8575 32.4646 32.4646 36.7031 36.7031 38.8327 38.8327 44.0319 44.0319 44.8509 44.8509 53.3064 53.3064 60.2864 60.2864 66.8619 66.8619 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 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 = 0.2308-0.6662 0.1884 ( 376 PWs) bands (ev): 27.0901 27.0901 30.2520 30.2520 31.4374 31.4374 31.8704 31.8704 33.4420 33.4420 36.9519 36.9519 37.5402 37.5402 42.6260 42.6260 45.6550 45.6550 52.7849 52.7849 59.4685 59.4685 67.8136 67.8136 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 1.0000 1.0000 1.0000 1.0000 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.2826 ( 377 PWs) bands (ev): 28.2600 28.2600 29.4692 29.4692 31.1082 31.1082 31.3615 31.3615 34.0325 34.0325 36.4910 36.4910 38.9726 38.9726 41.5772 41.5772 46.3166 46.3166 50.2359 50.2359 59.7623 59.7623 69.5178 69.5178 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 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 ( 375 PWs) bands (ev): 28.8498 28.8498 29.2565 29.2565 30.2895 30.2895 31.1542 31.1542 34.2271 34.2271 36.5025 36.5025 40.9118 40.9118 41.2283 41.2283 45.9989 45.9989 48.4371 48.4371 60.1009 60.1009 71.2537 71.2537 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 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 ( 380 PWs) bands (ev): 27.9865 27.9865 28.7115 28.7115 30.9555 30.9555 31.1957 31.1957 34.0821 34.0821 37.3104 37.3104 40.2184 40.2184 41.3296 41.3296 47.0622 47.0622 48.4373 48.4373 60.2967 60.2967 72.0148 72.0148 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 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 ( 376 PWs) bands (ev): 26.2758 26.2758 28.8715 28.8715 31.3058 31.3058 31.7197 31.7197 33.6798 33.6798 37.4979 37.4979 39.0725 39.0725 42.0633 42.0633 47.7844 47.7844 50.8853 50.8853 60.2813 60.2813 70.1516 70.1516 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 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 ( 373 PWs) bands (ev): 24.8787 24.8787 29.1916 29.1916 31.5479 31.5479 32.0095 32.0095 32.8516 32.8516 36.0642 36.0642 40.4012 40.4012 43.5172 43.5172 47.5592 47.5592 53.9751 53.9751 60.0100 60.0100 67.6442 67.6442 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 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 ( 379 PWs) bands (ev): 24.2201 24.2201 29.4641 29.4641 31.5338 31.5338 31.8748 31.8748 31.9578 31.9578 35.8594 35.8594 41.4045 41.4045 44.6457 44.6457 48.2618 48.2618 54.6702 54.6702 60.6686 60.6686 66.0140 66.0140 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 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 ( 377 PWs) bands (ev): 24.5056 24.5056 29.4181 29.4181 30.9969 30.9969 31.2700 31.2700 32.0503 32.0503 36.6422 36.6422 41.9326 41.9326 44.3074 44.3074 49.8827 49.8827 53.2850 53.2850 62.5913 62.5913 64.9485 64.9485 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 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 ( 380 PWs) bands (ev): 25.6404 25.6404 29.1969 29.1969 30.1946 30.1946 31.0217 31.0217 32.1491 32.1491 38.1700 38.1700 42.0582 42.0582 43.4844 43.4844 48.3114 48.3114 54.3504 54.3504 63.6195 63.6195 64.3553 64.3553 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 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 ( 382 PWs) bands (ev): 27.2769 27.2769 28.7693 28.7693 29.4613 29.4613 31.1397 31.1397 32.1646 32.1646 39.7654 39.7654 42.0861 42.0861 42.2863 42.2863 46.5236 46.5236 54.3343 54.3343 63.4792 63.4792 65.2207 65.2207 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 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 ( 381 PWs) bands (ev): 27.5288 27.5288 28.9655 28.9655 30.0418 30.0418 31.2965 31.2965 32.0942 32.0942 39.2134 39.2134 41.2022 41.2022 43.0873 43.0873 46.1052 46.1052 52.6274 52.6274 63.2690 63.2690 66.1127 66.1127 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 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 ( 378 PWs) bands (ev): 26.6487 26.6487 30.2733 30.2733 31.0078 31.0078 31.5290 31.5290 31.9703 31.9703 37.6230 37.6230 40.2574 40.2574 43.9108 43.9108 45.7157 45.7157 52.1893 52.1893 62.0470 62.0470 66.5325 66.5325 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 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.0628 ( 378 PWs) bands (ev): 28.2973 28.2973 30.3521 30.3521 31.1063 31.1063 31.2283 31.2283 32.9026 32.9026 36.7670 36.7670 40.0475 40.0475 42.4871 42.4871 45.3003 45.3003 50.5367 50.5367 61.0049 61.0049 68.3413 68.3413 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 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 = 0.2308-0.5774 0.1570 ( 378 PWs) bands (ev): 28.8061 28.8061 29.8082 29.8082 31.6791 31.6791 31.8583 31.8583 32.5809 32.5809 36.5375 36.5375 38.7989 38.7989 41.8717 41.8717 45.8267 45.8267 51.5365 51.5365 60.6315 60.6315 67.2323 67.2323 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 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 ( 375 PWs) bands (ev): 28.3534 28.3534 29.2625 29.2625 30.5280 30.5280 31.5509 31.5509 32.7697 32.7697 37.7428 37.7428 40.8070 40.8070 42.8801 42.8801 45.3069 45.3069 50.1347 50.1347 61.4922 61.4922 69.5114 69.5114 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 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 = 0.2308-0.5774 0.5339 ( 381 PWs) bands (ev): 27.5432 27.5432 28.8071 28.8071 30.2627 30.2627 31.9054 31.9054 32.3645 32.3645 38.9974 38.9974 40.5720 40.5720 41.8478 41.8478 47.3241 47.3241 51.0541 51.0541 61.9001 61.9001 69.3958 69.3959 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 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 ( 378 PWs) bands (ev): 25.8114 25.8114 29.1521 29.1521 30.5874 30.5874 31.7094 31.7094 32.1338 32.1338 37.9073 37.9073 41.3326 41.3326 42.6546 42.6546 48.6605 48.6605 52.7739 52.7739 62.1899 62.1899 66.8970 66.8970 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 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 = 0.2308-0.5774-0.5025 ( 377 PWs) bands (ev): 24.5056 24.5056 29.4181 29.4181 30.9969 30.9969 31.2700 31.2700 32.0503 32.0503 36.6422 36.6422 41.9326 41.9326 44.3074 44.3074 49.8827 49.8827 53.2850 53.2850 62.5913 62.5913 64.9485 64.9485 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 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 = 0.2308-0.5774-0.4082 ( 373 PWs) bands (ev): 24.0177 24.0177 29.6265 29.6265 30.6651 30.6651 31.6401 31.6401 31.8427 31.8427 36.2108 36.2108 42.1014 42.1014 45.0636 45.0636 51.2525 51.2525 52.2906 52.2906 62.9164 62.9164 64.3434 64.3434 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 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 0.0314 ( 380 PWs) bands (ev): 26.1181 26.1181 30.7128 30.7128 31.1104 31.1104 31.2419 31.2419 31.5825 31.5825 37.3034 37.3034 41.6263 41.6263 43.6598 43.6598 46.7202 46.7202 51.3144 51.3144 62.0054 62.0054 67.3542 67.3542 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 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 ( 378 PWs) bands (ev): 26.6487 26.6487 30.2733 30.2733 31.0078 31.0078 31.5290 31.5290 31.9703 31.9703 37.6230 37.6230 40.2574 40.2574 43.9108 43.9108 45.7157 45.7157 52.1893 52.1893 62.0470 62.0470 66.5325 66.5325 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 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.2198 ( 377 PWs) bands (ev): 27.8399 27.8399 29.2659 29.2659 30.7317 30.7317 31.9214 31.9214 32.2758 32.2758 38.6805 38.6805 39.0234 39.0234 43.2874 43.2874 45.6083 45.6083 51.6960 51.6960 61.9284 61.9284 67.1904 67.1904 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 1.0000 1.0000 1.0000 1.0000 0.4646 0.4646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.3140 ( 375 PWs) bands (ev): 28.3534 28.3534 29.2625 29.2625 30.5280 30.5280 31.5509 31.5509 32.7697 32.7697 37.7428 37.7428 40.8070 40.8070 42.8801 42.8801 45.3069 45.3069 50.1347 50.1347 61.4922 61.4922 69.5114 69.5114 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 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 = 0.3077-0.6218 0.4082 ( 383 PWs) bands (ev): 27.9949 27.9949 30.1626 30.1626 30.5380 30.5380 30.9507 30.9507 32.9798 32.9798 37.3641 37.3641 41.7145 41.7145 43.8479 43.8479 44.0634 44.0634 49.2840 49.2840 61.3104 61.3104 71.2891 71.2891 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 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 = 0.3077-0.6218-0.3454 ( 380 PWs) bands (ev): 26.4566 26.4566 30.1787 30.1787 30.4532 30.4532 31.2619 31.2619 31.8690 31.8690 37.9211 37.9211 42.3688 42.3688 42.8793 42.8793 46.9500 46.9500 51.3506 51.3506 62.4518 62.4518 67.4099 67.4099 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 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 ( 381 PWs) bands (ev): 27.5288 27.5288 28.9655 28.9655 30.0418 30.0418 31.2965 31.2965 32.0942 32.0942 39.2134 39.2134 41.2022 41.2022 43.0873 43.0873 46.1052 46.1052 52.6274 52.6274 63.2690 63.2690 66.1127 66.1127 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 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 45.6063 ev ! total energy = -151.02329669 Ry Harris-Foulkes estimate = -151.02329669 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.31741032 Ry hartree contribution = 37.03520032 Ry xc contribution = -58.41653597 Ry ewald contribution = -132.95931937 Ry smearing contrib. (-TS) = -0.00005198 Ry convergence has been achieved in 7 iterations Writing output data file ZrZn.save init_run : 1.87s CPU 2.02s WALL ( 1 calls) electrons : 29.09s CPU 32.96s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.48s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 25.15s CPU 28.45s WALL ( 7 calls) sum_band : 3.85s CPU 3.97s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.00s WALL ( 8 calls) newd : 0.08s CPU 0.08s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 3465 calls) cegterg : 24.76s CPU 25.64s WALL ( 1617 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.60s WALL ( 1617 calls) addusdens : 0.00s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 12.51s CPU 12.90s WALL ( 5969 calls) s_psi : 0.37s CPU 0.42s WALL ( 5969 calls) g_psi : 0.00s CPU 0.01s WALL ( 4121 calls) cdiaghg : 11.36s CPU 11.76s WALL ( 5738 calls) cegterg:over : 0.52s CPU 0.64s WALL ( 4121 calls) cegterg:upda : 0.45s CPU 0.42s WALL ( 4121 calls) cegterg:last : 0.21s CPU 0.21s WALL ( 1617 calls) cdiaghg:chol : 0.58s CPU 0.64s WALL ( 5738 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 5738 calls) cdiaghg:para : 0.82s CPU 0.85s WALL ( 11476 calls) Called by h_psi: h_psi:vloc : 11.18s CPU 11.58s WALL ( 5969 calls) h_psi:vnl : 1.30s CPU 1.30s WALL ( 5969 calls) add_vuspsi : 0.65s CPU 0.71s WALL ( 5969 calls) General routines calbec : 0.80s CPU 0.76s WALL ( 7586 calls) fft : 0.02s CPU 0.01s WALL ( 232 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 12.50s CPU 13.02s WALL ( 508716 calls) interpolate : 0.00s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 8.01s CPU 8.25s WALL ( 509008 calls) PWSCF : 0m34.44s CPU 1m12.29s WALL This run was terminated on: 21:18:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=