Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:33 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 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 6 6 2 66 66 14 Max 7 7 3 69 69 17 Sum 241 241 85 2445 2445 537 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found 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) = 4.4630 a.u. unit-cell volume = 62.8602 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 4.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 4.463035 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 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: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 26, 12) NL pseudopotentials 0.01 Mb ( 13, 34) Each V/rho on FFT grid 0.01 Mb ( 400) Each G-vector array 0.00 Mb ( 67) G-vector shells 0.00 Mb ( 36) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 26, 48) Each subspace H/S matrix 0.00 Mb ( 12, 12) Each matrix 0.01 Mb ( 34, 2, 12) Arrays for rho mixing 0.05 Mb ( 400, 8) Initial potential from superposition of free atoms starting charge 3.99945, renormalised to 4.00000 Starting wfc are 8 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 1.9 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 1.5 total cpu time spent up to now is 7.4 secs total energy = -11.30486253 Ry Harris-Foulkes estimate = -11.30651618 Ry estimated scf accuracy < 0.00638777 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.0 secs total energy = -11.30484499 Ry Harris-Foulkes estimate = -11.30495063 Ry estimated scf accuracy < 0.00041176 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-05, avg # of iterations = 1.8 total cpu time spent up to now is 11.0 secs total energy = -11.30485825 Ry Harris-Foulkes estimate = -11.30485816 Ry estimated scf accuracy < 0.00000055 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.1 total cpu time spent up to now is 13.6 secs total energy = -11.30485919 Ry Harris-Foulkes estimate = -11.30485920 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 1.2 total cpu time spent up to now is 15.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -1.2640 -1.2640 31.7141 31.7141 31.7151 31.7151 35.4177 35.4177 35.5301 35.5301 35.5301 35.5301 occupation numbers 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 0.0942 ( 319 PWs) bands (ev): -1.0338 -1.0338 28.8619 28.8619 31.2989 31.2989 31.3080 31.3080 36.1226 36.1251 36.2424 36.2468 occupation numbers 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 0.1884 ( 311 PWs) bands (ev): -0.3453 -0.3453 24.6022 24.6022 30.5893 30.5893 30.6091 30.6091 35.9596 35.9596 37.6024 37.6096 occupation numbers 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 ( 311 PWs) bands (ev): 0.7951 0.7951 20.4199 20.4199 30.0433 30.0433 30.0677 30.0677 35.6450 35.6450 35.8892 35.8892 occupation numbers 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 0.3768 ( 305 PWs) bands (ev): 2.3770 2.3770 16.5088 16.5088 29.7822 29.7822 29.8066 29.8066 34.0562 34.0562 34.0922 34.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4711 ( 308 PWs) bands (ev): 4.3840 4.3840 12.9355 12.9355 29.8259 29.8259 29.8448 29.8448 32.5736 32.5736 32.6192 32.6192 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5653 ( 314 PWs) bands (ev): 6.7653 6.7653 9.7682 9.7682 30.0910 30.0910 30.0952 30.0952 31.5807 31.5807 31.6431 31.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.0314 ( 319 PWs) bands (ev): -1.0338 -1.0338 28.8619 28.8619 31.2989 31.2989 31.3080 31.3080 36.1223 36.1223 36.2417 36.2417 occupation numbers 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 0.0888 0.0628 ( 315 PWs) bands (ev): -0.9571 -0.9571 30.0383 30.0383 30.0519 30.0519 30.0605 30.0605 34.8752 34.8752 37.5624 37.5624 occupation numbers 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 0.0888 0.1570 ( 315 PWs) bands (ev): -0.4217 -0.4217 26.0994 26.0994 28.9965 28.9965 30.5084 30.5084 35.2029 35.2030 35.8819 35.8819 occupation numbers 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 0.0888 0.2512 ( 313 PWs) bands (ev): 0.5677 0.5677 21.9239 21.9239 28.2548 28.2548 30.2546 30.2546 33.5684 33.5684 36.9778 36.9779 occupation numbers 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 0.0888 0.3454 ( 305 PWs) bands (ev): 2.0019 2.0019 17.9410 17.9410 27.8558 27.8558 29.8607 29.8607 31.6672 31.6672 36.9423 36.9424 occupation numbers 1.0000 1.0000 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.4397 ( 307 PWs) bands (ev): 3.8669 3.8669 14.2642 14.2642 27.8118 27.8118 29.1585 29.1585 30.6866 30.6866 35.3541 35.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888 0.5339 ( 314 PWs) bands (ev): 6.1340 6.1340 10.9550 10.9550 28.0675 28.0675 28.1325 28.1325 30.8103 30.8103 34.0792 34.0792 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.5967 ( 310 PWs) bands (ev): 7.7305 7.7305 9.0970 9.0970 27.1759 27.1759 28.8170 28.8170 31.4892 31.4892 33.1511 33.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.5025 ( 307 PWs) bands (ev): 5.3378 5.3378 12.0104 12.0104 26.6269 26.6269 29.8702 29.8702 32.5603 32.5603 32.5970 32.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.4082 ( 307 PWs) bands (ev): 3.1986 3.1986 15.4464 15.4464 26.4504 26.4504 31.2424 31.2424 32.4008 32.4008 34.0314 34.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0888-0.3140 ( 306 PWs) bands (ev): 1.4752 1.4752 19.2210 19.2210 26.6562 26.6562 32.1758 32.1758 33.3254 33.3254 35.7909 35.7909 occupation numbers 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 0.0888-0.2198 ( 312 PWs) bands (ev): 0.1879 0.1879 23.2365 23.2365 27.2688 27.2688 32.4547 32.4547 35.3816 35.3816 37.0160 37.0161 occupation numbers 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 0.0888-0.1256 ( 315 PWs) bands (ev): -0.6509 -0.6509 26.9917 26.9917 28.6022 28.6022 32.3205 32.3205 35.8782 35.8782 36.9011 36.9012 occupation numbers 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 ( 311 PWs) bands (ev): -0.3453 -0.3453 24.6022 24.6022 30.5893 30.5893 30.6091 30.6091 35.9597 35.9597 37.6025 37.6060 occupation numbers 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 ( 315 PWs) bands (ev): -0.4217 -0.4217 26.0994 26.0994 28.9965 28.9965 30.5084 30.5084 35.2029 35.2029 35.8819 35.8819 occupation numbers 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 0.1256 ( 307 PWs) bands (ev): -0.0403 -0.0403 27.3952 27.3952 27.7160 27.7160 27.7495 27.7495 32.7394 32.7394 33.7704 33.7704 occupation numbers 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 0.2198 ( 306 PWs) bands (ev): 0.7951 0.7951 23.6618 23.6618 26.8285 26.8285 28.3413 28.3413 30.4956 30.4956 33.7111 33.7111 occupation numbers 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 0.3140 ( 307 PWs) bands (ev): 2.0768 2.0768 19.7076 19.7076 26.2895 26.2895 27.6627 27.6627 29.1140 29.1141 35.5114 35.5114 occupation numbers 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 0.4082 ( 315 PWs) bands (ev): 3.7926 3.7926 15.9726 15.9726 26.0447 26.0447 26.1205 26.1205 28.9078 28.9078 38.1482 38.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776 0.5025 ( 311 PWs) bands (ev): 5.9209 5.9209 12.5623 12.5623 24.6057 24.6057 26.3189 26.3189 29.1620 29.1620 37.1424 37.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.6281 ( 309 PWs) bands (ev): 8.2961 8.2961 9.6687 9.6687 23.5192 23.5192 26.8948 26.8948 29.8165 29.8165 36.0987 36.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.5339 ( 306 PWs) bands (ev): 6.7148 6.7148 11.4986 11.4986 22.8272 22.8272 27.8515 27.8515 30.8659 30.8659 35.3796 35.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.4397 ( 314 PWs) bands (ev): 4.4586 4.4586 14.7523 14.7523 22.5604 22.5604 29.1923 29.1923 32.2885 32.2885 34.9659 34.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1776-0.3454 ( 309 PWs) bands (ev): 2.6015 2.6015 18.2697 18.2697 22.7980 22.7980 30.9151 30.9151 34.0386 34.0386 34.7428 34.7429 occupation numbers 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 0.1776-0.2512 ( 311 PWs) bands (ev): 1.1733 1.1733 21.4847 21.4847 24.0356 24.0356 33.0006 33.0006 34.1285 34.1285 36.0092 36.0092 occupation numbers 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 ( 312 PWs) bands (ev): 0.1879 0.1879 23.2365 23.2365 27.2688 27.2688 32.4547 32.4547 35.3816 35.3817 37.0160 37.0161 occupation numbers 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 0.2665-0.0942 ( 311 PWs) bands (ev): 0.7951 0.7951 20.4199 20.4199 30.0433 30.0433 30.0677 30.0677 35.6452 35.6459 35.8986 35.9173 occupation numbers 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 0.2665-0.0000 ( 313 PWs) bands (ev): 0.5677 0.5677 21.9239 21.9239 28.2548 28.2548 30.2546 30.2546 33.5684 33.5684 36.9778 36.9779 occupation numbers 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 0.2665 0.0942 ( 306 PWs) bands (ev): 0.7951 0.7951 23.6618 23.6618 26.8285 26.8285 28.3413 28.3413 30.4956 30.4956 33.7111 33.7111 occupation numbers 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 0.2665 0.1884 ( 303 PWs) bands (ev): 1.4750 1.4750 25.0473 25.0473 25.7591 25.7591 25.7989 25.7989 27.4829 27.4829 31.9819 31.9819 occupation numbers 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 0.2665 0.2826 ( 310 PWs) bands (ev): 2.6010 2.6010 21.7032 21.7032 24.9613 24.9613 25.1057 25.1057 26.7327 26.7327 32.2105 32.2105 occupation numbers 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 0.2665 0.3768 ( 312 PWs) bands (ev): 4.1618 4.1618 18.0065 18.0065 22.9661 22.9661 24.8040 24.8040 27.1404 27.1404 34.2226 34.2226 occupation numbers 1.0000 1.0000 0.1305 0.1305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665 0.4711 ( 315 PWs) bands (ev): 6.1387 6.1387 14.5435 14.5435 21.3242 21.3242 24.8768 24.8768 27.4745 27.4745 37.1468 37.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.6595 ( 311 PWs) bands (ev): 8.4740 8.4740 11.4451 11.4451 20.0771 20.0771 25.3254 25.3254 28.0844 28.0844 39.4209 39.4210 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.5653 ( 307 PWs) bands (ev): 8.4884 8.4884 11.3945 11.3945 19.2658 19.2658 26.1530 26.1530 29.0645 29.0645 38.6066 38.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.4711 ( 311 PWs) bands (ev): 6.1437 6.1437 14.3452 14.3452 18.9942 18.9942 27.3626 27.3626 30.4209 30.4209 38.0371 38.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.3768 ( 311 PWs) bands (ev): 4.1635 4.1635 17.0039 17.0039 19.8332 19.8332 28.9539 28.9539 32.1149 32.1149 37.1024 37.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2665-0.2826 ( 309 PWs) bands (ev): 2.6015 2.6015 18.2697 18.2697 22.7980 22.7980 30.9151 30.9151 34.0386 34.0386 34.7428 34.7428 occupation numbers 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 0.2665-0.1884 ( 306 PWs) bands (ev): 1.4752 1.4752 19.2210 19.2210 26.6562 26.6562 32.1758 32.1758 33.3254 33.3255 35.7909 35.7910 occupation numbers 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 0.3553-0.1256 ( 305 PWs) bands (ev): 2.3770 2.3770 16.5088 16.5088 29.7822 29.7822 29.8066 29.8066 34.0562 34.0562 34.0922 34.0922 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.0314 ( 305 PWs) bands (ev): 2.0019 2.0019 17.9410 17.9410 27.8558 27.8558 29.8607 29.8607 31.6672 31.6672 36.9423 36.9423 occupation numbers 1.0000 1.0000 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553 0.0628 ( 307 PWs) bands (ev): 2.0768 2.0768 19.7076 19.7076 26.2895 26.2895 27.6627 27.6627 29.1140 29.1141 35.5114 35.5114 occupation numbers 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 0.1570 ( 310 PWs) bands (ev): 2.6010 2.6010 21.7032 21.7032 24.9613 24.9613 25.1057 25.1057 26.7327 26.7327 32.2105 32.2105 occupation numbers 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 0.2512 ( 311 PWs) bands (ev): 3.5689 3.5689 22.3692 22.3692 23.2324 23.2324 24.2773 24.2773 24.3207 24.3207 30.5404 30.5404 occupation numbers 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 ( 316 PWs) bands (ev): 4.9696 4.9696 19.8598 19.8598 20.5795 20.5795 23.8691 23.8691 25.2655 25.2655 31.0036 31.0036 occupation numbers 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 ( 309 PWs) bands (ev): 6.7838 6.7838 16.7356 16.7356 18.4997 18.4997 23.8139 23.8139 25.9593 25.9593 33.2895 33.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.6909 ( 305 PWs) bands (ev): 8.9662 8.9662 13.6257 13.6257 17.0620 17.0620 24.1334 24.1334 26.5992 26.5992 36.4928 36.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.5967 ( 305 PWs) bands (ev): 10.5683 10.5683 11.6570 11.6570 16.1942 16.1942 24.8299 24.8299 27.5192 27.5192 40.0222 40.0223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.5025 ( 311 PWs) bands (ev): 8.2315 8.2315 13.6505 13.6505 16.4764 16.4764 25.9059 25.9059 28.7985 28.7985 41.1492 42.0750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.4082 ( 311 PWs) bands (ev): 6.1437 6.1437 14.3452 14.3452 18.9942 18.9942 27.3626 27.3626 30.4209 30.4209 38.0371 38.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.3140 ( 314 PWs) bands (ev): 4.4586 4.4586 14.7523 14.7523 22.5604 22.5604 29.1923 29.1923 32.2885 32.2885 34.9659 34.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3553-0.2198 ( 307 PWs) bands (ev): 3.1986 3.1986 15.4464 15.4464 26.4504 26.4504 31.2424 31.2424 32.4008 32.4008 34.0314 34.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.1570 ( 308 PWs) bands (ev): 4.3840 4.3840 12.9355 12.9355 29.8259 29.8259 29.8448 29.8448 32.5736 32.5736 32.6192 32.6192 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.0628 ( 307 PWs) bands (ev): 3.8669 3.8669 14.2642 14.2642 27.8118 27.8118 29.1585 29.1585 30.6866 30.6866 35.3541 35.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.0314 ( 315 PWs) bands (ev): 3.7926 3.7926 15.9726 15.9726 26.0447 26.0447 26.1205 26.1205 28.9078 28.9078 38.1482 38.1482 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.1256 ( 312 PWs) bands (ev): 4.1618 4.1618 18.0065 18.0065 22.9661 22.9661 24.8040 24.8040 27.1404 27.1404 34.2226 34.2226 occupation numbers 1.0000 1.0000 0.1305 0.1305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.2198 ( 316 PWs) bands (ev): 4.9696 4.9696 19.8598 19.8598 20.5795 20.5795 23.8691 23.8691 25.2655 25.2655 31.0036 31.0036 occupation numbers 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 ( 322 PWs) bands (ev): 6.2037 6.2037 17.6960 17.6960 22.0073 22.0073 23.2884 23.2884 23.3347 23.3347 29.4919 29.4919 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441 0.4082 ( 314 PWs) bands (ev): 7.8357 7.8357 15.6847 15.6847 19.5186 19.5186 23.1285 23.1285 24.4139 24.4139 30.2321 30.2321 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.7223 ( 312 PWs) bands (ev): 9.7732 9.7732 14.1063 14.1063 16.5628 16.5628 23.3197 23.3197 25.3663 25.3663 32.8034 32.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.6281 ( 308 PWs) bands (ev): 11.4262 11.4262 12.8305 12.8305 14.6067 14.6067 23.8861 23.8861 26.3034 26.3034 36.2675 36.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.5339 ( 305 PWs) bands (ev): 10.5683 10.5683 11.6570 11.6570 16.1942 16.1942 24.8299 24.8299 27.5192 27.5192 40.0222 40.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.4397 ( 307 PWs) bands (ev): 8.4884 8.4884 11.3945 11.3945 19.2658 19.2658 26.1530 26.1530 29.0645 29.0645 38.6066 38.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.3454 ( 306 PWs) bands (ev): 6.7148 6.7148 11.4986 11.4986 22.8272 22.8272 27.8515 27.8515 30.8659 30.8659 35.3796 35.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4441-0.2512 ( 307 PWs) bands (ev): 5.3378 5.3378 12.0104 12.0104 26.6269 26.6269 29.8702 29.8702 32.5603 32.5603 32.5970 32.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.1884 ( 314 PWs) bands (ev): 6.7653 6.7653 9.7682 9.7682 30.0910 30.0910 30.0952 30.0952 31.5807 31.5807 31.6431 31.6431 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.0942 ( 314 PWs) bands (ev): 6.1340 6.1340 10.9550 10.9550 28.0675 28.0675 28.1325 28.1325 30.8103 30.8103 34.0792 34.0792 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.0000 ( 311 PWs) bands (ev): 5.9209 5.9209 12.5623 12.5623 24.6057 24.6057 26.3189 26.3189 29.1620 29.1620 37.1424 37.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329 0.0942 ( 315 PWs) bands (ev): 6.1387 6.1387 14.5435 14.5435 21.3242 21.3242 24.8768 24.8768 27.4745 27.4745 37.1468 37.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329 0.1884 ( 309 PWs) bands (ev): 6.7838 6.7838 16.7356 16.7356 18.4997 18.4997 23.8139 23.8139 25.9593 25.9593 33.2895 33.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329 0.2826 ( 314 PWs) bands (ev): 7.8357 7.8357 15.6847 15.6847 19.5186 19.5186 23.1285 23.1285 24.4139 24.4139 30.2321 30.2321 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329 0.3768 ( 310 PWs) bands (ev): 9.2132 9.2132 13.6635 13.6635 21.3914 21.3914 22.7946 22.7946 22.8423 22.8423 28.9424 28.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.7537 ( 310 PWs) bands (ev): 10.3187 10.3187 12.7017 12.7017 19.2250 19.2250 22.8819 22.8819 24.1304 24.1304 29.9676 29.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.6595 ( 312 PWs) bands (ev): 9.7732 9.7732 14.1063 14.1063 16.5628 16.5628 23.3197 23.3197 25.3663 25.3663 32.8034 32.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.5653 ( 305 PWs) bands (ev): 8.9662 8.9662 13.6257 13.6257 17.0620 17.0620 24.1334 24.1334 26.5992 26.5992 36.4928 36.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.4711 ( 311 PWs) bands (ev): 8.4740 8.4740 11.4451 11.4451 20.0771 20.0771 25.3254 25.3254 28.0844 28.0844 39.4209 39.4210 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.3768 ( 309 PWs) bands (ev): 8.2961 8.2961 9.6687 9.6687 23.5192 23.5192 26.8948 26.8948 29.8165 29.8165 36.0987 36.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5329-0.2826 ( 310 PWs) bands (ev): 7.7305 7.7305 9.0970 9.0970 27.1759 27.1759 28.8170 28.8170 31.4892 31.4892 33.1511 33.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.0942 ( 315 PWs) bands (ev): -0.4217 -0.4217 26.0994 26.0994 28.9965 28.9965 30.5084 30.5084 35.2029 35.2030 35.8819 35.8819 occupation numbers 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 0.1332-0.0000 ( 315 PWs) bands (ev): -0.6509 -0.6509 26.9917 26.9917 28.6022 28.6022 32.3205 32.3205 35.8782 35.8782 36.9011 36.9012 occupation numbers 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 ( 310 PWs) bands (ev): 0.2640 0.2640 24.2679 24.2679 26.3284 26.3284 31.2181 31.2181 33.2986 33.2986 35.0403 35.0403 occupation numbers 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 0.2826 ( 308 PWs) bands (ev): 1.3997 1.3997 20.7624 20.7624 25.0520 25.0520 30.9007 30.9007 31.7747 31.7747 36.3807 36.3807 occupation numbers 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 0.3768 ( 309 PWs) bands (ev): 2.9749 2.9749 16.9907 16.9907 24.6133 24.6133 28.9647 28.9647 31.8159 31.8159 36.2129 36.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332 0.4711 ( 311 PWs) bands (ev): 4.9729 4.9729 13.4702 13.4702 24.6048 24.6048 27.3897 27.3897 32.0359 32.0359 34.6726 34.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.1332-0.6595 ( 308 PWs) bands (ev): 7.3408 7.3408 10.3317 10.3317 24.8888 24.8888 26.3139 26.3139 32.5654 32.5654 33.4450 33.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.1256 ( 313 PWs) bands (ev): 0.5677 0.5677 21.9239 21.9239 28.2548 28.2548 30.2546 30.2546 33.5684 33.5684 36.9777 36.9778 occupation numbers 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 0.2221-0.0314 ( 312 PWs) bands (ev): 0.1879 0.1879 23.2365 23.2365 27.2688 27.2688 32.4547 32.4547 35.3816 35.3816 37.0161 37.0161 occupation numbers 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 0.2221 0.0628 ( 310 PWs) bands (ev): 0.2640 0.2640 24.2679 24.2679 26.3284 26.3284 31.2181 31.2181 33.2986 33.2986 35.0403 35.0403 occupation numbers 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 0.2221 0.1570 ( 306 PWs) bands (ev): 0.7951 0.7951 23.6618 23.6618 26.8285 26.8285 28.3413 28.3413 30.4956 30.4956 33.7111 33.7111 occupation numbers 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 0.2221 0.2512 ( 307 PWs) bands (ev): 1.7762 1.7762 22.0403 22.0403 24.2736 24.2736 27.9947 27.9947 29.2986 29.2986 33.5764 33.5764 occupation numbers 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 0.2221 0.3454 ( 311 PWs) bands (ev): 3.1981 3.1981 18.8020 18.8020 23.1200 23.1200 25.9244 25.9244 30.0764 30.0764 35.0818 35.0818 occupation numbers 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 0.2221 0.4397 ( 313 PWs) bands (ev): 5.0460 5.0460 15.2932 15.2932 22.7148 22.7148 24.3658 24.3658 30.4517 30.4517 37.4916 37.4921 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.6909 ( 311 PWs) bands (ev): 7.2884 7.2884 12.0550 12.0550 22.1383 22.1383 23.8444 23.8444 30.9612 30.9612 36.6097 36.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.5967 ( 306 PWs) bands (ev): 8.8653 8.8653 10.2195 10.2195 21.3624 21.3624 24.3536 24.3536 31.7807 31.7807 35.6260 35.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.5025 ( 312 PWs) bands (ev): 6.5037 6.5037 13.0583 13.0583 20.8798 20.8798 25.4138 25.4138 32.9466 32.9466 34.9366 34.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.4082 ( 310 PWs) bands (ev): 4.3848 4.3848 16.3065 16.3065 20.8887 20.8887 26.9032 26.9032 34.3608 34.3608 34.5093 34.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.2221-0.3140 ( 313 PWs) bands (ev): 2.6762 2.6762 19.2447 19.2447 21.9442 21.9442 28.7794 28.7794 33.5325 33.5325 36.0695 36.0696 occupation numbers 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 0.2221-0.2198 ( 308 PWs) bands (ev): 1.3997 1.3997 20.7624 20.7624 25.0520 25.0520 30.9007 30.9007 31.7747 31.7747 36.3807 36.3807 occupation numbers 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 0.3109-0.1570 ( 305 PWs) bands (ev): 2.0019 2.0019 17.9410 17.9410 27.8558 27.8558 29.8607 29.8607 31.6672 31.6672 36.9423 36.9424 occupation numbers 1.0000 1.0000 0.9487 0.9487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.0628 ( 306 PWs) bands (ev): 1.4752 1.4752 19.2210 19.2210 26.6562 26.6562 32.1758 32.1758 33.3254 33.3254 35.7909 35.7910 occupation numbers 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 0.3109 0.0314 ( 308 PWs) bands (ev): 1.3997 1.3997 20.7624 20.7624 25.0520 25.0520 30.9007 30.9007 31.7747 31.7747 36.3807 36.3808 occupation numbers 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 0.3109 0.1256 ( 307 PWs) bands (ev): 1.7762 1.7762 22.0403 22.0403 24.2736 24.2736 27.9947 27.9947 29.2986 29.2986 33.5764 33.5764 occupation numbers 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 0.3109 0.2198 ( 310 PWs) bands (ev): 2.6010 2.6010 21.7032 21.7032 24.9613 24.9613 25.1057 25.1057 26.7327 26.7327 32.2105 32.2105 occupation numbers 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 0.3109 0.3140 ( 311 PWs) bands (ev): 3.8657 3.8657 20.3521 20.3521 22.0516 22.0516 23.5682 23.5682 27.7289 27.7289 32.2468 32.2468 occupation numbers 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 0.3109 0.4082 ( 315 PWs) bands (ev): 5.5561 5.5561 17.3646 17.3646 20.4492 20.4492 22.4370 22.4370 28.7696 28.7696 33.9906 33.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.7223 ( 306 PWs) bands (ev): 7.6461 7.6461 14.1349 14.1349 19.1228 19.1228 22.3117 22.3117 29.4228 29.4228 36.9056 36.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.6281 ( 308 PWs) bands (ev): 9.9708 9.9708 11.3047 11.3047 18.0891 18.0891 22.8054 22.8054 30.2130 30.2130 38.9629 38.9630 occupation numbers 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 ( 305 PWs) bands (ev): 8.4384 8.4384 12.9445 12.9445 17.5552 17.5552 23.7650 23.7650 31.3100 31.3100 38.1923 38.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.4397 ( 308 PWs) bands (ev): 6.2163 6.2163 15.3247 15.3247 18.1350 18.1350 25.1419 25.1419 32.7372 32.7372 36.9425 36.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.3454 ( 310 PWs) bands (ev): 4.3848 4.3848 16.3065 16.3065 20.8887 20.8887 26.9032 26.9032 34.3608 34.3608 34.5093 34.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3109-0.2512 ( 309 PWs) bands (ev): 2.9749 2.9749 16.9907 16.9907 24.6133 24.6133 28.9647 28.9647 31.8159 31.8159 36.2129 36.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.1884 ( 307 PWs) bands (ev): 3.8669 3.8669 14.2642 14.2642 27.8118 27.8118 29.1585 29.1585 30.6866 30.6866 35.3541 35.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.0942 ( 307 PWs) bands (ev): 3.1986 3.1986 15.4464 15.4464 26.4504 26.4504 31.2424 31.2424 32.4008 32.4008 34.0314 34.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.0000 ( 309 PWs) bands (ev): 2.9749 2.9749 16.9907 16.9907 24.6133 24.6133 28.9647 28.9647 31.8159 31.8159 36.2129 36.2130 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997 0.0942 ( 311 PWs) bands (ev): 3.1981 3.1981 18.8020 18.8020 23.1200 23.1200 25.9244 25.9244 30.0764 30.0764 35.0818 35.0818 occupation numbers 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 0.1884 ( 311 PWs) bands (ev): 3.8657 3.8657 20.3521 20.3521 22.0516 22.0516 23.5682 23.5682 27.7289 27.7289 32.2468 32.2468 occupation numbers 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 0.2826 ( 316 PWs) bands (ev): 4.9696 4.9696 19.8598 19.8598 20.5795 20.5795 23.8691 23.8691 25.2655 25.2655 31.0036 31.0036 occupation numbers 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 ( 318 PWs) bands (ev): 6.4943 6.4943 17.8936 17.8936 19.2206 19.2206 22.0165 22.0165 26.6605 26.6605 31.2739 31.2739 occupation numbers 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.7537 ( 309 PWs) bands (ev): 8.4064 8.4064 15.8964 15.8964 16.9384 16.9384 21.3888 21.3888 27.9635 27.9635 33.2879 33.2879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.6595 ( 311 PWs) bands (ev): 10.5963 10.5963 13.3743 13.3743 15.4305 15.4305 21.6912 21.6912 28.8899 28.8899 36.4808 36.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.5653 ( 308 PWs) bands (ev): 10.7306 10.7306 12.5369 12.5369 15.3297 15.3297 22.5116 22.5116 29.9541 29.9541 40.0089 40.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.4711 ( 305 PWs) bands (ev): 8.4384 8.4384 12.9445 12.9445 17.5552 17.5552 23.7650 23.7650 31.3100 31.3100 38.1923 38.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.3768 ( 312 PWs) bands (ev): 6.5037 6.5037 13.0583 13.0583 20.8798 20.8798 25.4138 25.4138 32.9466 32.9466 34.9366 34.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.3997-0.2826 ( 311 PWs) bands (ev): 4.9729 4.9729 13.4702 13.4702 24.6048 24.6048 27.3897 27.3897 32.0359 32.0359 34.6726 34.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.2198 ( 314 PWs) bands (ev): 6.1340 6.1340 10.9550 10.9550 28.0675 28.0675 28.1325 28.1325 30.8103 30.8103 34.0792 34.0792 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.1256 ( 307 PWs) bands (ev): 5.3378 5.3378 12.0104 12.0104 26.6269 26.6269 29.8702 29.8702 32.5603 32.5603 32.5970 32.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.0314 ( 311 PWs) bands (ev): 4.9729 4.9729 13.4702 13.4702 24.6048 24.6048 27.3897 27.3897 32.0359 32.0359 34.6726 34.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.0628 ( 313 PWs) bands (ev): 5.0460 5.0460 15.2932 15.2932 22.7148 22.7148 24.3658 24.3658 30.4517 30.4517 37.4916 37.4917 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.1570 ( 315 PWs) bands (ev): 5.5561 5.5561 17.3646 17.3646 20.4492 20.4492 22.4370 22.4370 28.7696 28.7696 33.9906 33.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.2512 ( 318 PWs) bands (ev): 6.4943 6.4943 17.8936 17.8936 19.2206 19.2206 22.0165 22.0165 26.6605 26.6605 31.2739 31.2739 occupation numbers 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885 0.3454 ( 314 PWs) bands (ev): 7.8357 7.8357 15.6847 15.6847 19.5186 19.5186 23.1285 23.1285 24.4139 24.4139 30.2321 30.2321 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.7851 ( 310 PWs) bands (ev): 9.4942 9.4942 13.9226 13.9226 18.6531 18.6531 21.4389 21.4389 26.1233 26.1233 30.7646 30.7646 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.6909 ( 310 PWs) bands (ev): 10.8720 10.8720 13.1937 13.1937 16.4114 16.4114 21.0897 21.0897 27.6923 27.6923 33.0467 33.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.5967 ( 311 PWs) bands (ev): 10.5963 10.5963 13.3743 13.3743 15.4305 15.4305 21.6912 21.6912 28.8899 28.8899 36.4808 36.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.5025 ( 308 PWs) bands (ev): 9.9708 9.9708 11.3047 11.3047 18.0891 18.0891 22.8054 22.8054 30.2130 30.2130 38.9629 38.9629 occupation numbers 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 ( 306 PWs) bands (ev): 8.8653 8.8653 10.2195 10.2195 21.3624 21.3624 24.3536 24.3536 31.7807 31.7807 35.6260 35.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769 0.4885-0.3140 ( 308 PWs) bands (ev): 7.3408 7.3408 10.3317 10.3317 24.8888 24.8888 26.3139 26.3139 32.5654 32.5654 33.4450 33.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.1570 ( 310 PWs) bands (ev): 7.7305 7.7305 9.0970 9.0970 27.1759 27.1759 28.8170 28.8170 31.4892 31.4892 33.1511 33.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.3454 ( 308 PWs) bands (ev): 7.3408 7.3408 10.3317 10.3317 24.8888 24.8888 26.3139 26.3139 32.5654 32.5654 33.4450 33.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.4397 ( 311 PWs) bands (ev): 7.2884 7.2884 12.0550 12.0550 22.1383 22.1383 23.8444 23.8444 30.9612 30.9612 36.6097 36.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.5339 ( 306 PWs) bands (ev): 7.6461 7.6461 14.1349 14.1349 19.1228 19.1228 22.3117 22.3117 29.4228 29.4228 36.9056 36.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.6281 ( 309 PWs) bands (ev): 8.4064 8.4064 15.8964 15.8964 16.9384 16.9384 21.3888 21.3888 27.9635 27.9635 33.2879 33.2879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774 0.7223 ( 310 PWs) bands (ev): 9.4942 9.4942 13.9226 13.9226 18.6531 18.6531 21.4389 21.4389 26.1233 26.1233 30.7646 30.7646 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0769-0.5774-0.4082 ( 310 PWs) bands (ev): 10.3187 10.3187 12.7017 12.7017 19.2250 19.2250 22.8819 22.8819 24.1304 24.1304 29.9676 29.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.1884 ( 307 PWs) bands (ev): 2.0768 2.0768 19.7076 19.7076 26.2895 26.2895 27.6627 27.6627 29.1140 29.1141 35.5114 35.5114 occupation numbers 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 0.2665-0.0942 ( 308 PWs) bands (ev): 1.3997 1.3997 20.7624 20.7624 25.0520 25.0520 30.9007 30.9007 31.7747 31.7747 36.3807 36.3807 occupation numbers 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 0.2665-0.0000 ( 311 PWs) bands (ev): 1.1733 1.1733 21.4847 21.4847 24.0356 24.0356 33.0006 33.0006 34.1285 34.1285 36.0092 36.0093 occupation numbers 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 ( 311 PWs) bands (ev): 3.1981 3.1981 18.8020 18.8020 23.1200 23.1200 25.9244 25.9244 30.0764 30.0764 35.0818 35.0818 occupation numbers 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 0.3768 ( 314 PWs) bands (ev): 4.7523 4.7523 17.5611 17.5611 20.1837 20.1837 23.9531 23.9531 32.1415 32.1415 35.5821 35.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.7537 ( 308 PWs) bands (ev): 6.7205 6.7205 14.8917 14.8917 19.3157 19.3157 22.3711 22.3711 33.3274 33.3274 36.2783 36.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.2665-0.6595 ( 306 PWs) bands (ev): 9.0460 9.0460 11.9459 11.9459 19.3407 19.3407 21.3763 21.3763 34.1192 34.1192 35.1202 35.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.2198 ( 315 PWs) bands (ev): 3.7926 3.7926 15.9726 15.9726 26.0447 26.0447 26.1205 26.1205 28.9078 28.9078 38.1482 38.1489 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.1256 ( 309 PWs) bands (ev): 2.9749 2.9749 16.9907 16.9907 24.6133 24.6133 28.9647 28.9647 31.8159 31.8159 36.2129 36.2129 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.0314 ( 309 PWs) bands (ev): 2.6015 2.6015 18.2697 18.2697 22.7980 22.7980 30.9151 30.9151 34.0386 34.0386 34.7428 34.7429 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.0628 ( 313 PWs) bands (ev): 2.6762 2.6762 19.2447 19.2447 21.9442 21.9442 28.7794 28.7794 33.5325 33.5325 36.0695 36.0696 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.1570 ( 311 PWs) bands (ev): 3.1981 3.1981 18.8020 18.8020 23.1200 23.1200 25.9244 25.9244 30.0764 30.0764 35.0818 35.0818 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.2512 ( 312 PWs) bands (ev): 4.1618 4.1618 18.0065 18.0065 22.9661 22.9661 24.8040 24.8040 27.1404 27.1404 34.2226 34.2226 occupation numbers 1.0000 1.0000 0.1305 0.1305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553 0.3454 ( 315 PWs) bands (ev): 5.5561 5.5561 17.3646 17.3646 20.4492 20.4492 22.4370 22.4370 28.7696 28.7696 33.9906 33.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.7851 ( 311 PWs) bands (ev): 7.3617 7.3617 16.4381 16.4381 18.0760 18.0760 20.3376 20.3376 31.1133 31.1133 34.7671 34.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.6909 ( 305 PWs) bands (ev): 9.5345 9.5345 14.0097 14.0097 17.0569 17.0569 19.5074 19.5074 32.5825 32.5825 37.0833 37.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.5967 ( 310 PWs) bands (ev): 11.1066 11.1066 12.1867 12.1867 16.4810 16.4810 19.8077 19.8077 33.6594 33.6594 37.6077 37.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.5025 ( 309 PWs) bands (ev): 8.7901 8.7901 14.2068 14.2068 16.8259 16.8259 20.8289 20.8289 34.8713 34.8713 36.0616 36.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.4082 ( 308 PWs) bands (ev): 6.7205 6.7205 14.8917 14.8917 19.3157 19.3157 22.3711 22.3711 33.3274 33.3274 36.2783 36.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.3553-0.3140 ( 313 PWs) bands (ev): 5.0460 5.0460 15.2932 15.2932 22.7148 22.7148 24.3658 24.3658 30.4517 30.4517 37.4916 37.4916 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.2512 ( 311 PWs) bands (ev): 5.9209 5.9209 12.5623 12.5623 24.6057 24.6057 26.3189 26.3189 29.1620 29.1620 37.1424 37.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.1570 ( 311 PWs) bands (ev): 4.9729 4.9729 13.4702 13.4702 24.6048 24.6048 27.3897 27.3897 32.0359 32.0359 34.6726 34.6726 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.0628 ( 314 PWs) bands (ev): 4.4586 4.4586 14.7523 14.7523 22.5604 22.5604 29.1923 29.1923 32.2885 32.2885 34.9659 34.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.0314 ( 310 PWs) bands (ev): 4.3848 4.3848 16.3065 16.3065 20.8887 20.8887 26.9032 26.9032 34.3608 34.3608 34.5093 34.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.1256 ( 314 PWs) bands (ev): 4.7523 4.7523 17.5611 17.5611 20.1837 20.1837 23.9531 23.9531 32.1415 32.1415 35.5821 35.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.2198 ( 315 PWs) bands (ev): 5.5561 5.5561 17.3646 17.3646 20.4492 20.4492 22.4370 22.4370 28.7696 28.7696 33.9906 33.9906 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441 0.3140 ( 309 PWs) bands (ev): 6.7838 6.7838 16.7356 16.7356 18.4997 18.4997 23.8139 23.8139 25.9593 25.9593 33.2895 33.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.8165 ( 309 PWs) bands (ev): 8.4064 8.4064 15.8964 15.8964 16.9384 16.9384 21.3888 21.3888 27.9635 27.9635 33.2879 33.2879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.7223 ( 304 PWs) bands (ev): 10.3332 10.3332 14.6297 14.6297 15.8767 15.8767 19.2368 19.2368 30.5857 30.5857 34.3222 34.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.6281 ( 310 PWs) bands (ev): 11.9807 11.9807 13.3726 13.3726 14.7299 14.7299 18.9539 18.9539 32.3264 32.3264 36.9379 36.9379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.5339 ( 310 PWs) bands (ev): 11.1066 11.1066 12.1867 12.1867 16.4810 16.4810 19.8077 19.8077 33.6594 33.6594 37.6077 37.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.4397 ( 306 PWs) bands (ev): 9.0460 9.0460 11.9459 11.9459 19.3407 19.3407 21.3763 21.3763 34.1192 34.1193 35.1202 35.1203 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538 0.4441-0.3454 ( 311 PWs) bands (ev): 7.2884 7.2884 12.0550 12.0550 22.1383 22.1383 23.8444 23.8444 30.9612 30.9612 36.6097 36.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.1256 ( 309 PWs) bands (ev): 8.2961 8.2961 9.6687 9.6687 23.5192 23.5192 26.8948 26.8948 29.8165 29.8165 36.0987 36.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.2198 ( 308 PWs) bands (ev): 7.3408 7.3408 10.3317 10.3317 24.8888 24.8888 26.3139 26.3139 32.5654 32.5654 33.4450 33.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.3140 ( 306 PWs) bands (ev): 6.7148 6.7148 11.4986 11.4986 22.8272 22.8272 27.8515 27.8515 30.8659 30.8659 35.3796 35.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.4082 ( 312 PWs) bands (ev): 6.5037 6.5037 13.0583 13.0583 20.8798 20.8798 25.4138 25.4138 32.9466 32.9466 34.9366 34.9367 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.5025 ( 308 PWs) bands (ev): 6.7205 6.7205 14.8917 14.8917 19.3157 19.3157 22.3711 22.3711 33.3274 33.3274 36.2783 36.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.5967 ( 311 PWs) bands (ev): 7.3617 7.3617 16.4381 16.4381 18.0760 18.0760 20.3376 20.3376 31.1133 31.1133 34.7671 34.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.6909 ( 309 PWs) bands (ev): 8.4064 8.4064 15.8964 15.8964 16.9384 16.9384 21.3888 21.3888 27.9635 27.9635 33.2879 33.2879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.4397 ( 312 PWs) bands (ev): 9.7732 9.7732 14.1063 14.1063 16.5628 16.5628 23.3197 23.3197 25.3663 25.3663 32.8034 32.8034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.3454 ( 310 PWs) bands (ev): 10.8720 10.8720 13.1937 13.1937 16.4114 16.4114 21.0897 21.0897 27.6923 27.6923 33.0467 33.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.2512 ( 304 PWs) bands (ev): 10.3332 10.3332 14.6297 14.6297 15.8767 15.8767 19.2368 19.2368 30.5857 30.5857 34.3222 34.3222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.1570 ( 305 PWs) bands (ev): 9.5345 9.5345 14.0097 14.0097 17.0569 17.0569 19.5074 19.5074 32.5825 32.5825 37.0833 37.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218-0.0628 ( 306 PWs) bands (ev): 9.0460 9.0460 11.9459 11.9459 19.3407 19.3407 21.3763 21.3763 34.1192 34.1192 35.1202 35.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1538-0.6218 0.0314 ( 306 PWs) bands (ev): 8.8653 8.8653 10.2195 10.2195 21.3624 21.3624 24.3536 24.3536 31.7807 31.7807 35.6261 35.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.2826 ( 315 PWs) bands (ev): 6.1387 6.1387 14.5435 14.5435 21.3242 21.3242 24.8768 24.8768 27.4745 27.4745 37.1468 37.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.1884 ( 313 PWs) bands (ev): 5.0460 5.0460 15.2932 15.2932 22.7148 22.7148 24.3658 24.3658 30.4517 30.4517 37.4916 37.4920 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.0942 ( 310 PWs) bands (ev): 4.3848 4.3848 16.3065 16.3065 20.8887 20.8887 26.9032 26.9032 34.3608 34.3608 34.5093 34.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.0000 ( 311 PWs) bands (ev): 4.1635 4.1635 17.0039 17.0039 19.8332 19.8332 28.9539 28.9539 32.1149 32.1149 37.1024 37.1024 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.8479 ( 306 PWs) bands (ev): 7.6461 7.6461 14.1349 14.1349 19.1228 19.1228 22.3117 22.3117 29.4228 29.4228 36.9056 36.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.7537 ( 305 PWs) bands (ev): 9.5345 9.5345 14.0097 14.0097 17.0569 17.0569 19.5074 19.5074 32.5825 32.5825 37.0833 37.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308 0.3997-0.6595 ( 311 PWs) bands (ev): 11.7081 11.7081 13.6484 13.6484 15.2236 15.2236 17.9366 17.9366 35.5682 35.5682 37.2522 37.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9624 0.9624 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.0942 ( 311 PWs) bands (ev): 8.4740 8.4740 11.4451 11.4451 20.0771 20.0771 25.3254 25.3254 28.0844 28.0844 39.4208 39.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.1884 ( 311 PWs) bands (ev): 7.2884 7.2884 12.0550 12.0550 22.1383 22.1383 23.8444 23.8444 30.9612 30.9612 36.6097 36.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.2826 ( 312 PWs) bands (ev): 6.5037 6.5037 13.0583 13.0583 20.8798 20.8798 25.4138 25.4138 32.9466 32.9466 34.9366 34.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.3768 ( 311 PWs) bands (ev): 6.1437 6.1437 14.3452 14.3452 18.9942 18.9942 27.3626 27.3626 30.4209 30.4209 38.0371 38.0371 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.4711 ( 308 PWs) bands (ev): 6.2163 6.2163 15.3247 15.3247 18.1350 18.1350 25.1419 25.1419 32.7372 32.7372 36.9425 36.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.5653 ( 308 PWs) bands (ev): 6.7205 6.7205 14.8917 14.8917 19.3157 19.3157 22.3711 22.3711 33.3274 33.3274 36.2783 36.2783 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.6595 ( 306 PWs) bands (ev): 7.6461 7.6461 14.1349 14.1349 19.1228 19.1228 22.3117 22.3117 29.4228 29.4228 36.9056 36.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.4711 ( 305 PWs) bands (ev): 8.9662 8.9662 13.6257 13.6257 17.0620 17.0620 24.1334 24.1334 26.5992 26.5992 36.4928 36.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.3768 ( 311 PWs) bands (ev): 10.5963 10.5963 13.3743 13.3743 15.4305 15.4305 21.6912 21.6912 28.8899 28.8899 36.4808 36.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.2826 ( 310 PWs) bands (ev): 11.9807 11.9807 13.3726 13.3726 14.7299 14.7299 18.9539 18.9539 32.3264 32.3264 36.9379 36.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.1884 ( 311 PWs) bands (ev): 11.7081 11.7081 13.6484 13.6484 15.2236 15.2236 17.9366 17.9366 35.5682 35.5682 37.2522 37.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9624 0.9624 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662-0.0942 ( 310 PWs) bands (ev): 11.1066 11.1066 12.1867 12.1867 16.4810 16.4810 19.8077 19.8077 33.6594 33.6594 37.6077 37.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.6662 0.0000 ( 308 PWs) bands (ev): 9.9708 9.9708 11.3047 11.3047 18.0891 18.0891 22.8054 22.8054 30.2130 30.2130 38.9629 38.9631 occupation numbers 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 ( 307 PWs) bands (ev): 8.4884 8.4884 11.3945 11.3945 19.2658 19.2658 26.1530 26.1530 29.0645 29.0645 38.6066 38.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.1570 ( 306 PWs) bands (ev): 8.8653 8.8653 10.2195 10.2195 21.3624 21.3624 24.3536 24.3536 31.7807 31.7807 35.6260 35.6261 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.4397 ( 305 PWs) bands (ev): 8.4384 8.4384 12.9445 12.9445 17.5552 17.5552 23.7650 23.7650 31.3100 31.3100 38.1923 38.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.5339 ( 309 PWs) bands (ev): 8.7901 8.7901 14.2068 14.2068 16.8259 16.8259 20.8289 20.8289 34.8713 34.8713 36.0616 36.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774 0.6281 ( 305 PWs) bands (ev): 9.5345 9.5345 14.0097 14.0097 17.0569 17.0569 19.5074 19.5074 32.5825 32.5825 37.0833 37.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774-0.5025 ( 311 PWs) bands (ev): 10.5963 10.5963 13.3743 13.3743 15.4305 15.4305 21.6912 21.6912 28.8899 28.8899 36.4808 36.4808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2308-0.5774-0.4082 ( 308 PWs) bands (ev): 11.4262 11.4262 12.8305 12.8305 14.6067 14.6067 23.8861 23.8861 26.3034 26.3034 36.2675 36.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.0314 ( 305 PWs) bands (ev): 10.5683 10.5683 11.6570 11.6570 16.1942 16.1942 24.8299 24.8299 27.5192 27.5192 40.0222 40.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.1256 ( 308 PWs) bands (ev): 9.9708 9.9708 11.3047 11.3047 18.0891 18.0891 22.8054 22.8054 30.2130 30.2130 38.9629 38.9629 occupation numbers 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 ( 306 PWs) bands (ev): 9.0460 9.0460 11.9459 11.9459 19.3407 19.3407 21.3763 21.3763 34.1192 34.1192 35.1202 35.1202 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.3140 ( 305 PWs) bands (ev): 8.4384 8.4384 12.9445 12.9445 17.5552 17.5552 23.7650 23.7650 31.3100 31.3100 38.1923 38.1923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218 0.4082 ( 311 PWs) bands (ev): 8.2315 8.2315 13.6505 13.6505 16.4764 16.4764 25.9059 25.9059 28.7985 28.7985 41.1492 41.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218-0.3454 ( 308 PWs) bands (ev): 10.7306 10.7306 12.5369 12.5369 15.3297 15.3297 22.5116 22.5116 29.9541 29.9541 40.0089 40.0090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3077-0.6218-0.2512 ( 310 PWs) bands (ev): 11.1066 11.1066 12.1867 12.1867 16.4810 16.4810 19.8077 19.8077 33.6594 33.6594 37.6077 37.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.9807 ev ! total energy = -11.30485919 Ry Harris-Foulkes estimate = -11.30485919 Ry estimated scf accuracy < 3.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 6.86036667 Ry hartree contribution = 0.01320299 Ry xc contribution = -6.55587432 Ry ewald contribution = -11.62253759 Ry smearing contrib. (-TS) = -0.00001695 Ry convergence has been achieved in 5 iterations Writing output data file Si.save init_run : 0.78s CPU 0.91s WALL ( 1 calls) electrons : 12.54s CPU 13.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.55s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 10.26s CPU 11.07s WALL ( 6 calls) sum_band : 2.23s CPU 2.29s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.06s CPU 0.06s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.03s WALL ( 3003 calls) cegterg : 9.94s CPU 10.47s WALL ( 1386 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.34s WALL ( 1386 calls) addusdens : 0.00s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 4.74s CPU 4.97s WALL ( 4725 calls) s_psi : 0.20s CPU 0.19s WALL ( 4725 calls) g_psi : 0.00s CPU 0.01s WALL ( 3108 calls) cdiaghg : 4.50s CPU 4.77s WALL ( 4263 calls) cegterg:over : 0.21s CPU 0.27s WALL ( 3108 calls) cegterg:upda : 0.22s CPU 0.20s WALL ( 3108 calls) cegterg:last : 0.17s CPU 0.11s WALL ( 1511 calls) cdiaghg:chol : 0.25s CPU 0.33s WALL ( 4263 calls) cdiaghg:inve : 0.08s CPU 0.09s WALL ( 4263 calls) cdiaghg:para : 0.42s CPU 0.42s WALL ( 8526 calls) Called by h_psi: h_psi:vloc : 4.18s CPU 4.47s WALL ( 4725 calls) h_psi:vnl : 0.56s CPU 0.48s WALL ( 4725 calls) add_vuspsi : 0.25s CPU 0.24s WALL ( 4725 calls) General routines calbec : 0.34s CPU 0.30s WALL ( 6111 calls) fft : 0.00s CPU 0.01s WALL ( 116 calls) fftw : 4.73s CPU 5.07s WALL ( 210016 calls) Parallel routines fft_scatter : 3.23s CPU 3.40s WALL ( 210132 calls) PWSCF : 15.65s CPU 22.58s WALL This run was terminated on: 21:14:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=