Authorization required, but no authorization protocol specified Authorization required, but no authorization protocol specified Program THERMO_PW v.7.2 starts on 17Sep2024 at 10:37: 4 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 16 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 16 490206 MiB available memory on the printing compute node when the environment starts Reading input from _temporary_1 file Cs.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized file I.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized file Pb.pbe-mt_fhi.UPF: wavefunction(s) 5f renormalized Point group of the at O_h (m-3m) ibrav=0, please use: ibrav= 1, celldm(1)= 23.7461581170, ATOMIC COORDINATES (alat) Cs 0.2499999065 0.2499999065 0.2499999065 Cs 0.7500000935 0.7500000935 0.7500000935 Cs 0.7500000935 0.7500000935 0.2499999065 Cs 0.2499999065 0.2499999065 0.7500000935 Cs 0.7500000935 0.2499999065 0.7500000935 Cs 0.2499999065 0.7500000935 0.2499999065 Cs 0.2499999065 0.7500000935 0.7500000935 Cs 0.7500000935 0.2499999065 0.2499999065 Pb 0.0000000000 0.0000000000 0.5000000000 Pb 0.5000000000 0.0000000000 0.0000000000 Pb 0.0000000000 0.5000000000 0.0000000000 Pb 0.5000000000 0.5000000000 0.5000000000 Pb 0.0000000000 0.0000000000 0.0000000000 Pb 0.5000000000 0.5000000000 0.0000000000 Pb 0.0000000000 0.5000000000 0.5000000000 Pb 0.5000000000 0.0000000000 0.5000000000 I 0.0000000000 0.0000000000 0.2499999670 I 0.0000000000 0.0000000000 0.7500000330 I 0.2499999670 0.0000000000 0.0000000000 I 0.7500000330 0.0000000000 0.0000000000 I 0.0000000000 0.2499999670 0.0000000000 I 0.0000000000 0.7500000330 0.0000000000 I 0.5000000000 0.5000000000 0.2499999467 I 0.5000000000 0.5000000000 0.7500000533 I 0.2499999467 0.5000000000 0.5000000000 I 0.7500000533 0.5000000000 0.5000000000 I 0.5000000000 0.2499999467 0.5000000000 I 0.5000000000 0.7500000533 0.5000000000 I 0.7500000593 0.5000000000 0.0000000000 I 0.2499999407 0.5000000000 0.0000000000 I 0.0000000000 0.7500000593 0.5000000000 I 0.0000000000 0.2499999407 0.5000000000 I 0.5000000000 0.0000000000 0.7500000593 I 0.5000000000 0.0000000000 0.2499999407 I 0.5000000000 0.7500000593 0.0000000000 I 0.5000000000 0.2499999407 0.0000000000 I 0.7500000593 0.0000000000 0.5000000000 I 0.2499999407 0.0000000000 0.5000000000 I 0.0000000000 0.5000000000 0.2499999407 I 0.0000000000 0.5000000000 0.7500000593 Info: using nr1, nr2, nr3 values from input Found identity + ( -0.5000 -0.5000 -0.5000) symmetry This is a supercell, fractional translations are disabled Found identity + ( -0.5000 -0.5000 -0.5000) symmetry This is a supercell, fractional translations are disabled Computing the elastic constants at the minimum volume The ions are frozen FFT mesh: ( 135, 135, 135 ) Bravais lattice: ibrav= 1: simple cubic Cell parameters: alat= 23.746158 a.u. Starting primitive lattice vectors: crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) Starting reciprocal lattice vectors: reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) Starting atomic positions in Cartesian axes: site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.2499999 0.2499999 0.2499999 ) 2 Cs tau( 2) = ( 0.7500001 0.7500001 0.7500001 ) 3 Cs tau( 3) = ( 0.7500001 0.7500001 0.2499999 ) 4 Cs tau( 4) = ( 0.2499999 0.2499999 0.7500001 ) 5 Cs tau( 5) = ( 0.7500001 0.2499999 0.7500001 ) 6 Cs tau( 6) = ( 0.2499999 0.7500001 0.2499999 ) 7 Cs tau( 7) = ( 0.2499999 0.7500001 0.7500001 ) 8 Cs tau( 8) = ( 0.7500001 0.2499999 0.2499999 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.5000000 ) 10 Pb tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.5000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.5000000 0.0000000 ) 15 Pb tau( 15) = ( 0.0000000 0.5000000 0.5000000 ) 16 Pb tau( 16) = ( 0.5000000 0.0000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 ) 19 I tau( 19) = ( 0.2500000 0.0000000 0.0000000 ) 20 I tau( 20) = ( 0.7500000 0.0000000 0.0000000 ) 21 I tau( 21) = ( 0.0000000 0.2500000 0.0000000 ) 22 I tau( 22) = ( 0.0000000 0.7500000 0.0000000 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2499999 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500001 ) 25 I tau( 25) = ( 0.2499999 0.5000000 0.5000000 ) 26 I tau( 26) = ( 0.7500001 0.5000000 0.5000000 ) 27 I tau( 27) = ( 0.5000000 0.2499999 0.5000000 ) 28 I tau( 28) = ( 0.5000000 0.7500001 0.5000000 ) 29 I tau( 29) = ( 0.7500001 0.5000000 0.0000000 ) 30 I tau( 30) = ( 0.2499999 0.5000000 0.0000000 ) 31 I tau( 31) = ( 0.0000000 0.7500001 0.5000000 ) 32 I tau( 32) = ( 0.0000000 0.2499999 0.5000000 ) 33 I tau( 33) = ( 0.5000000 0.0000000 0.7500001 ) 34 I tau( 34) = ( 0.5000000 0.0000000 0.2499999 ) 35 I tau( 35) = ( 0.5000000 0.7500001 0.0000000 ) 36 I tau( 36) = ( 0.5000000 0.2499999 0.0000000 ) 37 I tau( 37) = ( 0.7500001 0.0000000 0.5000000 ) 38 I tau( 38) = ( 0.2499999 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.0000000 0.5000000 0.2499999 ) 40 I tau( 40) = ( 0.0000000 0.5000000 0.7500001 ) Starting atomic positions in crystallographic axes: site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.2499999 0.2499999 0.2499999 ) 2 Cs tau( 2) = ( 0.7500001 0.7500001 0.7500001 ) 3 Cs tau( 3) = ( 0.7500001 0.7500001 0.2499999 ) 4 Cs tau( 4) = ( 0.2499999 0.2499999 0.7500001 ) 5 Cs tau( 5) = ( 0.7500001 0.2499999 0.7500001 ) 6 Cs tau( 6) = ( 0.2499999 0.7500001 0.2499999 ) 7 Cs tau( 7) = ( 0.2499999 0.7500001 0.7500001 ) 8 Cs tau( 8) = ( 0.7500001 0.2499999 0.2499999 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.5000000 ) 10 Pb tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.5000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.5000000 0.0000000 ) 15 Pb tau( 15) = ( 0.0000000 0.5000000 0.5000000 ) 16 Pb tau( 16) = ( 0.5000000 0.0000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 ) 19 I tau( 19) = ( 0.2500000 0.0000000 0.0000000 ) 20 I tau( 20) = ( 0.7500000 0.0000000 0.0000000 ) 21 I tau( 21) = ( 0.0000000 0.2500000 0.0000000 ) 22 I tau( 22) = ( 0.0000000 0.7500000 0.0000000 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2499999 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500001 ) 25 I tau( 25) = ( 0.2499999 0.5000000 0.5000000 ) 26 I tau( 26) = ( 0.7500001 0.5000000 0.5000000 ) 27 I tau( 27) = ( 0.5000000 0.2499999 0.5000000 ) 28 I tau( 28) = ( 0.5000000 0.7500001 0.5000000 ) 29 I tau( 29) = ( 0.7500001 0.5000000 0.0000000 ) 30 I tau( 30) = ( 0.2499999 0.5000000 0.0000000 ) 31 I tau( 31) = ( 0.0000000 0.7500001 0.5000000 ) 32 I tau( 32) = ( 0.0000000 0.2499999 0.5000000 ) 33 I tau( 33) = ( 0.5000000 0.0000000 0.7500001 ) 34 I tau( 34) = ( 0.5000000 0.0000000 0.2499999 ) 35 I tau( 35) = ( 0.5000000 0.7500001 0.0000000 ) 36 I tau( 36) = ( 0.5000000 0.2499999 0.0000000 ) 37 I tau( 37) = ( 0.7500001 0.0000000 0.5000000 ) 38 I tau( 38) = ( 0.2499999 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.0000000 0.5000000 0.2499999 ) 40 I tau( 40) = ( 0.0000000 0.5000000 0.7500001 ) The energy minimization will require 9 scf calculations The point group 136 O_h (m-3m) is compatible with the Bravais lattice. The rotation matrices with the order used inside thermo_pw are: 48 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) = ( 1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.000 0.000 0.000 ) ( 0.000 -1.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) ( 0.000 0.000 -1.000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.000 0.000 0.000 ) ( 0.000 -1.000 0.000 ) ( 0.000 0.000 -1.000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.000 1.000 0.000 ) ( 1.000 0.000 0.000 ) ( 0.000 0.000 -1.000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.000 -1.000 0.000 ) ( -1.000 0.000 0.000 ) ( 0.000 0.000 -1.000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.000 1.000 0.000 ) ( -1.000 0.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.000 -1.000 0.000 ) ( 1.000 0.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.000 0.000 1.000 ) ( 0.000 -1.000 0.000 ) ( 1.000 0.000 0.000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.000 0.000 -1.000 ) ( 0.000 -1.000 0.000 ) ( -1.000 0.000 0.000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.000 0.000 1.000 ) ( 0.000 1.000 0.000 ) ( -1.000 0.000 0.000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.000 0.000 -1.000 ) ( 0.000 1.000 0.000 ) ( 1.000 0.000 0.000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.000 0.000 0.000 ) ( 0.000 0.000 1.000 ) ( 0.000 1.000 0.000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.000 0.000 0.000 ) ( 0.000 0.000 -1.000 ) ( 0.000 -1.000 0.000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.000 0.000 0.000 ) ( 0.000 0.000 1.000 ) ( 0.000 -1.000 0.000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.000 0.000 0.000 ) ( 0.000 0.000 -1.000 ) ( 0.000 1.000 0.000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.000 1.000 0.000 ) ( 0.000 0.000 1.000 ) ( 1.000 0.000 0.000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.000 -1.000 0.000 ) ( 0.000 0.000 1.000 ) ( -1.000 0.000 0.000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.000 1.000 0.000 ) ( 0.000 0.000 -1.000 ) ( -1.000 0.000 0.000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.000 -1.000 0.000 ) ( 0.000 0.000 -1.000 ) ( 1.000 0.000 0.000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.000 0.000 1.000 ) ( 1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.000 0.000 1.000 ) ( -1.000 0.000 0.000 ) ( 0.000 -1.000 0.000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.000 0.000 -1.000 ) ( -1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.000 0.000 -1.000 ) ( 1.000 0.000 0.000 ) ( 0.000 -1.000 0.000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.000 0.000 0.000 ) ( 0.000 -1.000 0.000 ) ( 0.000 0.000 -1.000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) ( 0.000 0.000 -1.000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.000 0.000 0.000 ) ( 0.000 -1.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.000 -1.000 0.000 ) ( -1.000 0.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.000 1.000 0.000 ) ( 1.000 0.000 0.000 ) ( 0.000 0.000 1.000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.000 -1.000 0.000 ) ( 1.000 0.000 0.000 ) ( 0.000 0.000 -1.000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.000 1.000 0.000 ) ( -1.000 0.000 0.000 ) ( 0.000 0.000 -1.000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.000 0.000 -1.000 ) ( 0.000 1.000 0.000 ) ( -1.000 0.000 0.000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.000 0.000 1.000 ) ( 0.000 1.000 0.000 ) ( 1.000 0.000 0.000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.000 0.000 -1.000 ) ( 0.000 -1.000 0.000 ) ( 1.000 0.000 0.000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.000 0.000 1.000 ) ( 0.000 -1.000 0.000 ) ( -1.000 0.000 0.000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.000 0.000 0.000 ) ( 0.000 0.000 -1.000 ) ( 0.000 -1.000 0.000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.000 0.000 0.000 ) ( 0.000 0.000 1.000 ) ( 0.000 1.000 0.000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.000 0.000 0.000 ) ( 0.000 0.000 -1.000 ) ( 0.000 1.000 0.000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.000 0.000 0.000 ) ( 0.000 0.000 1.000 ) ( 0.000 -1.000 0.000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.000 -1.000 0.000 ) ( 0.000 0.000 -1.000 ) ( -1.000 0.000 0.000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.000 1.000 0.000 ) ( 0.000 0.000 -1.000 ) ( 1.000 0.000 0.000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.000 -1.000 0.000 ) ( 0.000 0.000 1.000 ) ( 1.000 0.000 0.000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.000 1.000 0.000 ) ( 0.000 0.000 1.000 ) ( -1.000 0.000 0.000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.000 0.000 -1.000 ) ( -1.000 0.000 0.000 ) ( 0.000 -1.000 0.000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.000 0.000 -1.000 ) ( 1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.000 0.000 1.000 ) ( 1.000 0.000 0.000 ) ( 0.000 -1.000 0.000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.000 0.000 1.000 ) ( -1.000 0.000 0.000 ) ( 0.000 1.000 0.000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Space group identification, 48 symmetries: Bravais lattice 1 simple cubic Point group number 32 / 136 O_h (m-3m) Nonsymmorphic operations not found: All fractional translations vanish Symmetries of the point group in standard order 1 E 1 2 2x 4 3 2y 3 4 2z 2 5 3xyz 21 6 3x-y-z 23 7 3-xy-z 22 8 3-x-yz 24 9 3-x-y-z 17 10 3-xyz 18 11 3x-yz 20 12 3xy-z 19 13 4-x 15 14 4x 16 15 4-y 12 16 4y 11 17 4-z 7 18 4z 8 19 2y-z 14 20 2yz 13 21 2x-z 10 22 2xz 9 23 2x-y 6 24 2xy 5 25 i 33 26 i2x 36 27 i2y 35 28 i2z 34 29 i3xyz 53 30 i3x-y-z 55 31 i3-xy-z 54 32 i3-x-yz 56 33i3-x-y-z 49 34 i3-xyz 50 35 i3x-yz 52 36 i3xy-z 51 37 i4-x 47 38 i4x 48 39 i4-y 44 40 i4y 43 41 i4-z 39 42 i4z 40 43 i2y-z 46 44 i2yz 45 45 i2x-z 42 46 i2xz 41 47 i2x-y 38 48 i2xy 37 Space group number 221 Space group Pm-3m (group number 221). The origin coincides with the ITA tables. The Laue class is O_h (m-3m) In this class the elastic tensor is ( c11 c12 c12 . . . ) ( c12 c11 c12 . . . ) ( c12 c12 c11 . . . ) ( . . . c44 . . ) ( . . . . c44 . ) ( . . . . . c44 ) It requires two strains: e1 and e4 for a total of 8 scf calculations ---------------------------------------------------------------------- Ions are not relaxed ---------------------------------------------------------------------- Total mass of this unit cell 5766.5509 a.m.u. Density of this solid 4825.94 kg/m^3 4.8259 g/cm^3 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Doing work 1 / 9 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 120000 Max angular momentum in pseudopotentials (lmaxx) = 4 WARNING: check_stop already initialized Found identity + ( -0.5000 -0.5000 -0.5000) symmetry This is a supercell, fractional translations are disabled R & G space division: proc/nbgrp/npool/nimage = 16 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 881 440 118 78830 27887 3888 Max 882 442 119 78831 27890 3889 Sum 14097 7049 1893 1261295 446215 62213 Using Slab Decomposition bravais-lattice index = 1 lattice parameter (alat) = 23.5462 a.u. unit-cell volume = 13054.4978 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 3 number of electrons = 288.00 number of Kohn-Sham states= 288 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry scf 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 0) celldm(1)= 23.546158 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cs read from file: ./pseudo/Cs.pbe-mt_fhi.UPF MD5 check sum: 0923bf45ec9ba2264b27186aea41893d Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 551 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for I read from file: ./pseudo/I.pbe-mt_fhi.UPF MD5 check sum: a40e5956cfd3a021ba13eee54f446581 Pseudo is Norm-conserving, Zval = 7.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 551 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 3 for Pb read from file: ./pseudo/Pb.pbe-mt_fhi.UPF MD5 check sum: 5966b728dc5a6bea05289f5a00dbd87b Pseudo is Norm-conserving + core correction, Zval = 14.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 569 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Cs 1.00 132.90545 Cs( 1.00) I 7.00 126.90447 I ( 1.00) Pb 14.00 207.20000 Pb( 1.00) 48 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.2499999 0.2499999 0.2499999 ) 2 Cs tau( 2) = ( 0.7500001 0.7500001 0.7500001 ) 3 Cs tau( 3) = ( 0.7500001 0.7500001 0.2499999 ) 4 Cs tau( 4) = ( 0.2499999 0.2499999 0.7500001 ) 5 Cs tau( 5) = ( 0.7500001 0.2499999 0.7500001 ) 6 Cs tau( 6) = ( 0.2499999 0.7500001 0.2499999 ) 7 Cs tau( 7) = ( 0.2499999 0.7500001 0.7500001 ) 8 Cs tau( 8) = ( 0.7500001 0.2499999 0.2499999 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.5000000 ) 10 Pb tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.5000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.5000000 0.0000000 ) 15 Pb tau( 15) = ( 0.0000000 0.5000000 0.5000000 ) 16 Pb tau( 16) = ( 0.5000000 0.0000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 ) 19 I tau( 19) = ( 0.2500000 0.0000000 0.0000000 ) 20 I tau( 20) = ( 0.7500000 0.0000000 0.0000000 ) 21 I tau( 21) = ( 0.0000000 0.2500000 0.0000000 ) 22 I tau( 22) = ( 0.0000000 0.7500000 0.0000000 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2499999 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500001 ) 25 I tau( 25) = ( 0.2499999 0.5000000 0.5000000 ) 26 I tau( 26) = ( 0.7500001 0.5000000 0.5000000 ) 27 I tau( 27) = ( 0.5000000 0.2499999 0.5000000 ) 28 I tau( 28) = ( 0.5000000 0.7500001 0.5000000 ) 29 I tau( 29) = ( 0.7500001 0.5000000 0.0000000 ) 30 I tau( 30) = ( 0.2499999 0.5000000 0.0000000 ) 31 I tau( 31) = ( 0.0000000 0.7500001 0.5000000 ) 32 I tau( 32) = ( 0.0000000 0.2499999 0.5000000 ) 33 I tau( 33) = ( 0.5000000 0.0000000 0.7500001 ) 34 I tau( 34) = ( 0.5000000 0.0000000 0.2499999 ) 35 I tau( 35) = ( 0.5000000 0.7500001 0.0000000 ) 36 I tau( 36) = ( 0.5000000 0.2499999 0.0000000 ) 37 I tau( 37) = ( 0.7500001 0.0000000 0.5000000 ) 38 I tau( 38) = ( 0.2499999 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.0000000 0.5000000 0.2499999 ) 40 I tau( 40) = ( 0.0000000 0.5000000 0.7500001 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.2499999 0.2499999 0.2499999 ) 2 Cs tau( 2) = ( 0.7500001 0.7500001 0.7500001 ) 3 Cs tau( 3) = ( 0.7500001 0.7500001 0.2499999 ) 4 Cs tau( 4) = ( 0.2499999 0.2499999 0.7500001 ) 5 Cs tau( 5) = ( 0.7500001 0.2499999 0.7500001 ) 6 Cs tau( 6) = ( 0.2499999 0.7500001 0.2499999 ) 7 Cs tau( 7) = ( 0.2499999 0.7500001 0.7500001 ) 8 Cs tau( 8) = ( 0.7500001 0.2499999 0.2499999 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.5000000 ) 10 Pb tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.5000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.5000000 0.0000000 ) 15 Pb tau( 15) = ( 0.0000000 0.5000000 0.5000000 ) 16 Pb tau( 16) = ( 0.5000000 0.0000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 ) 19 I tau( 19) = ( 0.2500000 0.0000000 0.0000000 ) 20 I tau( 20) = ( 0.7500000 0.0000000 0.0000000 ) 21 I tau( 21) = ( 0.0000000 0.2500000 0.0000000 ) 22 I tau( 22) = ( 0.0000000 0.7500000 0.0000000 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2499999 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500001 ) 25 I tau( 25) = ( 0.2499999 0.5000000 0.5000000 ) 26 I tau( 26) = ( 0.7500001 0.5000000 0.5000000 ) 27 I tau( 27) = ( 0.5000000 0.2499999 0.5000000 ) 28 I tau( 28) = ( 0.5000000 0.7500001 0.5000000 ) 29 I tau( 29) = ( 0.7500001 0.5000000 0.0000000 ) 30 I tau( 30) = ( 0.2499999 0.5000000 0.0000000 ) 31 I tau( 31) = ( 0.0000000 0.7500001 0.5000000 ) 32 I tau( 32) = ( 0.0000000 0.2499999 0.5000000 ) 33 I tau( 33) = ( 0.5000000 0.0000000 0.7500001 ) 34 I tau( 34) = ( 0.5000000 0.0000000 0.2499999 ) 35 I tau( 35) = ( 0.5000000 0.7500001 0.0000000 ) 36 I tau( 36) = ( 0.5000000 0.2499999 0.0000000 ) 37 I tau( 37) = ( 0.7500001 0.0000000 0.5000000 ) 38 I tau( 38) = ( 0.2499999 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.0000000 0.5000000 0.2499999 ) 40 I tau( 40) = ( 0.0000000 0.5000000 0.7500001 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0075 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 1261295 G-vectors FFT dimensions: ( 135, 135, 135) Smooth grid: 446215 G-vectors FFT dimensions: ( 96, 96, 96) Dynamical RAM for wfc: 15.31 MB Dynamical RAM for wfc (w. buffer): 321.61 MB Dynamical RAM for str. fact: 3.61 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 31.06 MB Dynamical RAM for qrad: 1.72 MB Dynamical RAM for rho,v,vnew: 7.36 MB Dynamical RAM for rhoin: 2.45 MB Dynamical RAM for rho*nmix: 19.25 MB Dynamical RAM for G-vectors: 4.72 MB Dynamical RAM for h,s,v(r/c): 1.69 MB Dynamical RAM for : 2.57 MB Dynamical RAM for psi: 30.63 MB Dynamical RAM for hpsi: 30.63 MB Dynamical RAM for wfcinit/wfcrot: 77.45 MB Estimated static dynamical RAM per process > 383.61 MB Estimated max dynamical RAM per process > 480.30 MB Estimated total dynamical RAM > 7.50 GB Check: negative core charge= -0.000001 Initial potential from superposition of free atoms starting charge 207.6410, renormalised to 288.0000 negative rho (up, down): 3.327E-05 0.000E+00 Starting wfcs are 640 randomized atomic wfcs total cpu time spent up to now is 2649.1 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 474 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 483535 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 9.3 negative rho (up, down): 9.709E-06 0.000E+00 total cpu time spent up to now is 19407.5 secs total energy = 113.19717815 Ry estimated scf accuracy < 3345.39612216 Ry iteration # 2 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 477 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 482195 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 13.1 total cpu time spent up to now is 42802.1 secs total energy = -1821.39999367 Ry estimated scf accuracy < 2254.37451594 Ry iteration # 3 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 483709 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 49855.7 secs total energy = -1601.11851148 Ry estimated scf accuracy < 687.56379194 Ry iteration # 4 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480830 MiB available memory on the node where the printing process lives ------------------ ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 60886.1 secs total energy = -1767.24707105 Ry estimated scf accuracy < 9.15348978 Ry iteration # 5 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480815 MiB available memory on the node where the printing process lives ------------------ ethr = 3.18E-03, avg # of iterations = 1.2 total cpu time spent up to now is 63950.8 secs total energy = -1766.13968606 Ry estimated scf accuracy < 6.71363818 Ry iteration # 6 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480796 MiB available memory on the node where the printing process lives ------------------ ethr = 2.33E-03, avg # of iterations = 3.6 total cpu time spent up to now is 72179.2 secs total energy = -1769.13436643 Ry estimated scf accuracy < 8.47455117 Ry iteration # 7 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480753 MiB available memory on the node where the printing process lives ------------------ ethr = 2.33E-03, avg # of iterations = 1.9 total cpu time spent up to now is 75685.2 secs total energy = -1767.66185016 Ry estimated scf accuracy < 9.94116581 Ry iteration # 8 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480796 MiB available memory on the node where the printing process lives ------------------ ethr = 2.33E-03, avg # of iterations = 1.1 negative rho (up, down): 1.012E+00 0.000E+00 total cpu time spent up to now is 78644.2 secs total energy = -1764.51678069 Ry estimated scf accuracy < 6.83026682 Ry iteration # 9 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480717 MiB available memory on the node where the printing process lives ------------------ ethr = 2.33E-03, avg # of iterations = 2.2 negative rho (up, down): 2.804E-01 0.000E+00 total cpu time spent up to now is 82643.0 secs total energy = -1764.86099373 Ry estimated scf accuracy < 1.80083639 Ry iteration # 10 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480736 MiB available memory on the node where the printing process lives ------------------ ethr = 6.25E-04, avg # of iterations = 6.7 total cpu time spent up to now is 89278.5 secs total energy = -1764.23358300 Ry estimated scf accuracy < 0.94753797 Ry iteration # 11 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480733 MiB available memory on the node where the printing process lives ------------------ ethr = 3.29E-04, avg # of iterations = 7.0 total cpu time spent up to now is 102812.1 secs total energy = -1764.46427066 Ry estimated scf accuracy < 0.01709311 Ry iteration # 12 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480747 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.94E-06, avg # of iterations = 14.2 total cpu time spent up to now is 120103.0 secs total energy = -1764.46434294 Ry estimated scf accuracy < 0.01421857 Ry iteration # 13 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480693 MiB available memory on the node where the printing process lives ------------------ ethr = 4.94E-06, avg # of iterations = 3.0 total cpu time spent up to now is 125725.8 secs total energy = -1764.46766091 Ry estimated scf accuracy < 0.00130849 Ry iteration # 14 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480719 MiB available memory on the node where the printing process lives ------------------ ethr = 4.54E-07, avg # of iterations = 2.0 total cpu time spent up to now is 129647.8 secs total energy = -1764.46791234 Ry estimated scf accuracy < 0.00014525 Ry iteration # 15 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480699 MiB available memory on the node where the printing process lives ------------------ ethr = 5.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 133261.6 secs total energy = -1764.46793846 Ry estimated scf accuracy < 0.00002356 Ry iteration # 16 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480692 MiB available memory on the node where the printing process lives ------------------ ethr = 8.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 136974.3 secs total energy = -1764.46794391 Ry estimated scf accuracy < 0.00000332 Ry iteration # 17 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480720 MiB available memory on the node where the printing process lives ------------------ ethr = 1.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 140921.0 secs total energy = -1764.46794492 Ry estimated scf accuracy < 0.00000054 Ry iteration # 18 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480689 MiB available memory on the node where the printing process lives ------------------ ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 144870.5 secs total energy = -1764.46794508 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 40.00 Ry beta= 0.70 Davidson diagonalization with overlap ---- Real-time Memory Report at c_bands before calling an iterative solver 488 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 480695 MiB available memory on the node where the printing process lives ------------------ ethr = 7.67E-12, avg # of iterations = 2.6 total cpu time spent up to now is 149911.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 55707 PWs) bands (ev): -14.3740 -14.3740 -14.3740 -14.3739 -14.3739 -14.3661 -14.3661 -14.3661 -14.3580 -14.3579 -14.3579 -14.3495 -14.3495 -14.3495 -14.3494 -14.3494 -14.2985 -14.2985 -14.2985 -14.2985 -14.2985 -14.2985 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2970 -14.2970 -14.2970 -14.2970 -14.2970 -14.2970 -10.1822 -9.9371 -9.9371 -9.9371 -9.6487 -9.6487 -9.6487 -9.5764 -9.5764 -9.5764 -9.5711 -9.5711 -9.5711 -9.5711 -9.5711 -9.5711 -9.5685 -9.5685 -9.5685 -9.2787 -9.2787 -9.2762 -9.2762 -9.2762 -6.4228 -5.7626 -5.7626 -5.7626 -5.1420 -5.1420 -5.1420 -4.4971 -1.4940 -1.4940 -1.4940 -1.3626 -1.3626 -1.3626 -1.3625 -1.3625 -1.3625 -1.2048 -1.2048 -1.2048 -0.1955 -0.1955 -0.1955 -0.1091 -0.1091 -0.1091 0.1356 0.1356 0.1356 0.4502 0.4502 0.4502 0.4502 0.4502 0.4502 0.5933 0.5933 0.5933 0.5933 0.5933 0.5933 0.6273 0.6273 0.6273 0.6273 0.6273 0.6273 0.7127 0.7127 0.7127 0.8546 0.8546 0.8546 0.8632 0.8632 0.8656 0.8656 0.8656 0.9026 0.9026 0.9026 0.9026 0.9026 0.9026 0.9821 0.9821 0.9821 1.4244 1.4244 1.4244 1.4457 1.4457 1.4457 1.4568 1.4568 1.4568 1.9427 1.9427 1.9427 2.4491 3.7184 3.7184 3.7184 4.1866 4.1866 4.1866 4.1866 4.1866 4.1866 4.5362 4.5362 4.5362 5.3401 6.1851 6.3248 6.3248 6.7798 6.7798 6.7798 6.8890 6.8890 6.8890 6.9024 6.9024 6.9024 7.2198 7.2198 7.2198 7.2863 7.2863 7.2863 7.4012 7.4012 7.4012 7.4184 7.4184 7.4184 7.4915 7.4915 7.4915 7.5544 7.5544 7.5544 7.6949 7.6949 7.6949 7.6949 7.6949 7.6949 7.7918 7.7918 7.7918 8.1038 8.1038 8.1038 8.1641 8.1641 8.1641 8.2263 8.2263 8.2263 8.2263 8.2263 8.2263 8.2339 8.2339 8.2339 8.4426 8.4426 8.4426 8.4426 8.4426 8.4426 8.4761 8.4761 8.6336 8.6336 8.6336 8.6336 8.6336 8.6336 8.6810 8.6810 8.6810 8.7417 8.7417 8.7417 8.7417 8.7417 8.7417 8.9558 8.9558 8.9558 9.2451 9.2451 9.2451 9.3692 9.3692 9.3692 9.3692 9.3692 9.3692 9.7471 9.7471 9.7471 9.8397 9.8397 9.8397 10.0606 10.0606 10.0606 10.5110 10.5110 10.5110 10.5110 10.5110 10.5110 10.6057 10.6057 10.6057 10.9696 10.9696 10.9696 10.9696 10.9696 10.9697 11.0025 11.0025 11.0025 11.0448 11.0448 11.0448 11.2220 11.2220 11.2224 11.3024 11.3024 11.3024 11.5707 11.5707 11.6892 11.8178 11.8179 11.8345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.0000 0.1667 ( 55807 PWs) bands (ev): -14.3740 -14.3740 -14.3732 -14.3732 -14.3729 -14.3664 -14.3663 -14.3650 -14.3590 -14.3576 -14.3576 -14.3506 -14.3503 -14.3503 -14.3495 -14.3495 -14.2985 -14.2985 -14.2984 -14.2984 -14.2984 -14.2984 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2971 -14.2971 -14.2971 -14.2971 -14.2970 -14.2970 -10.1712 -9.9652 -9.9267 -9.9266 -9.7048 -9.7048 -9.6438 -9.5761 -9.5761 -9.5744 -9.5715 -9.5715 -9.5710 -9.5710 -9.5687 -9.5687 -9.5446 -9.5145 -9.5145 -9.2931 -9.2870 -9.2869 -9.2786 -9.2764 -6.3845 -5.8149 -5.7291 -5.7291 -5.1950 -5.1950 -5.1097 -4.5571 -1.4860 -1.4860 -1.3722 -1.3722 -1.3676 -1.3531 -1.3531 -1.2432 -1.2431 -1.2167 -1.2167 -1.0860 -0.1899 -0.1771 -0.1771 -0.1151 -0.0901 -0.0901 0.0668 0.1112 0.1112 0.3303 0.3303 0.3389 0.3389 0.4487 0.4487 0.5411 0.5411 0.5955 0.5955 0.6149 0.6149 0.6250 0.6250 0.6460 0.6460 0.6916 0.7224 0.7299 0.7299 0.8365 0.8365 0.8468 0.8468 0.8547 0.8548 0.8548 0.8551 0.8626 0.8825 0.8825 0.8961 0.8961 0.9055 0.9055 0.9717 0.9717 0.9732 1.2890 1.4113 1.4113 1.4123 1.4123 1.4328 1.4328 1.4464 1.4560 1.8171 1.8171 1.9496 2.2919 3.7560 3.7560 4.0899 4.1604 4.1604 4.2147 4.2147 4.4879 4.4879 4.5182 4.5182 4.8110 5.4073 6.2359 6.3624 6.3844 6.6215 6.8021 6.8349 6.8349 6.9168 6.9168 6.9333 6.9333 6.9582 6.9767 7.2410 7.2476 7.2476 7.2560 7.2937 7.2937 7.3017 7.3802 7.4042 7.4042 7.4522 7.4522 7.4640 7.4641 7.5048 7.5048 7.5171 7.5171 7.5659 7.5659 7.6557 7.6605 7.6605 7.8744 7.8744 7.8757 7.9466 7.9591 7.9591 7.9698 7.9698 7.9985 8.1029 8.1029 8.1357 8.1357 8.2263 8.2263 8.2738 8.2738 8.2811 8.2811 8.4203 8.4280 8.4280 8.4700 8.4700 8.5019 8.5367 8.5367 8.5624 8.5624 8.5683 8.6759 8.6759 8.7397 8.7397 8.7399 8.7399 8.8569 8.9144 8.9735 8.9735 9.0454 9.0454 9.1381 9.1592 9.1592 9.3209 9.3209 9.3576 9.3576 9.3842 9.3842 9.5408 9.5408 9.6150 9.6150 9.7867 9.8412 9.8412 9.9874 10.0346 10.0883 10.0883 10.1096 10.1096 10.5462 10.5463 10.6300 10.6300 10.6736 10.6736 10.7110 10.7759 10.7859 10.7859 10.8807 10.8807 10.8814 10.9438 10.9438 11.0460 11.1236 11.1236 11.1620 11.1620 11.1861 11.1861 11.5167 11.5549 11.5550 11.5832 11.6212 11.7637 11.7637 11.7933 11.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-0.0000 -0.0000 k = 0.0000 0.0000 0.3333 ( 55816 PWs) bands (ev): -14.3740 -14.3740 -14.3712 -14.3712 -14.3700 -14.3673 -14.3673 -14.3620 -14.3619 -14.3566 -14.3566 -14.3536 -14.3524 -14.3524 -14.3495 -14.3495 -14.2985 -14.2985 -14.2983 -14.2983 -14.2983 -14.2983 -14.2979 -14.2979 -14.2979 -14.2979 -14.2978 -14.2978 -14.2977 -14.2977 -14.2976 -14.2976 -14.2975 -14.2975 -14.2972 -14.2972 -14.2972 -14.2972 -14.2970 -14.2970 -10.1390 -10.0257 -9.8958 -9.8958 -9.7804 -9.7804 -9.6300 -9.5900 -9.5751 -9.5751 -9.5725 -9.5725 -9.5705 -9.5705 -9.5692 -9.5692 -9.4741 -9.4374 -9.4373 -9.3344 -9.3187 -9.3187 -9.2781 -9.2768 -6.2765 -5.9501 -5.6332 -5.6332 -5.3285 -5.3285 -5.0157 -4.7030 -1.4635 -1.4635 -1.3980 -1.3980 -1.3266 -1.3266 -1.2481 -1.2481 -1.0325 -0.9176 -0.9176 -0.7558 -0.1784 -0.1745 -0.1313 -0.1241 -0.1241 -0.0337 -0.0337 0.0019 0.0020 0.0432 0.0432 0.1819 0.1819 0.2519 0.4464 0.4464 0.4752 0.4752 0.6017 0.6017 0.6187 0.6187 0.6732 0.6732 0.6959 0.6959 0.7492 0.8195 0.8195 0.8255 0.8274 0.8274 0.8449 0.8449 0.8567 0.8610 0.8792 0.8792 0.9142 0.9142 0.9258 0.9258 0.9492 0.9492 0.9577 1.0075 1.0075 1.0723 1.2912 1.2912 1.3151 1.3151 1.4485 1.4540 1.4603 1.4604 1.6301 1.6301 1.9724 2.1123 3.8530 3.8530 4.0853 4.0853 4.2884 4.2884 4.4644 4.4644 4.8317 5.1786 5.1787 5.4786 5.6003 6.2549 6.3848 6.3867 6.4698 6.5557 6.7688 6.7688 6.8330 6.8684 6.9251 6.9940 6.9940 7.0073 7.0073 7.1157 7.1209 7.1209 7.1265 7.1800 7.3180 7.3180 7.3325 7.3325 7.3481 7.3481 7.3592 7.4057 7.4057 7.4454 7.4454 7.5009 7.5009 7.5426 7.5426 7.5506 7.5506 7.6407 7.6541 7.6541 7.6916 7.6916 7.8979 7.8979 8.0305 8.0615 8.0615 8.0764 8.0764 8.1606 8.1606 8.1953 8.1953 8.2332 8.2482 8.2482 8.2776 8.2776 8.2883 8.3837 8.3837 8.4324 8.4324 8.5756 8.6423 8.6423 8.7308 8.7308 8.8107 8.8301 8.8301 8.8771 9.0470 9.0885 9.0885 9.2084 9.2084 9.2473 9.2473 9.3014 9.4074 9.4074 9.4168 9.4168 9.4524 9.4524 9.5114 9.5114 9.5847 9.5847 9.5849 9.5849 9.7516 9.7516 9.8729 9.8926 9.8926 9.9050 9.9703 9.9703 10.3603 10.3709 10.4992 10.5151 10.5151 10.6336 10.6336 10.6398 10.6398 10.8156 10.8696 10.8696 10.8762 10.8762 10.8853 10.8853 10.9367 10.9367 11.1930 11.2295 11.2295 11.2590 11.2866 11.2866 11.3503 11.6072 11.6244 11.6245 11.7726 12.0208 12.0395 12.0408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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7.5888 7.7046 7.7046 7.7046 7.7046 8.0315 8.0315 8.0315 8.0315 8.1427 8.1427 8.1720 8.1720 8.1720 8.1720 8.3020 8.3020 8.3020 8.3020 8.3184 8.3184 8.3184 8.3184 8.5561 8.5561 8.6859 8.6859 8.7036 8.7036 8.7036 8.7036 9.1398 9.1398 9.1398 9.1398 9.2648 9.2648 9.2648 9.2648 9.3276 9.3276 9.3276 9.3276 9.5157 9.5157 9.5887 9.5887 9.5887 9.5887 9.6795 9.6795 9.6795 9.6795 9.7035 9.7035 9.7035 9.7035 9.8812 9.8812 10.1006 10.1006 10.2814 10.2814 10.2814 10.2814 10.5468 10.5468 10.5468 10.5468 10.7597 10.7597 10.7597 10.7597 10.8279 10.8279 10.9945 10.9945 11.1282 11.1282 11.1282 11.1282 11.3460 11.3460 11.3460 11.3460 11.4497 11.4497 11.4497 11.4497 11.5593 11.5593 12.1626 12.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.3870 1.3914 1.4121 1.4121 1.4328 1.4398 1.6821 1.8218 1.8218 2.1352 3.7925 4.0736 4.1602 4.1889 4.1890 4.4636 4.4636 4.4908 4.4994 4.5337 4.7936 4.7936 5.4718 6.2832 6.4111 6.4242 6.6489 6.6489 6.8445 6.8684 6.8908 6.9295 6.9352 6.9821 6.9821 6.9950 6.9950 7.2364 7.2364 7.2616 7.2704 7.2724 7.3003 7.3014 7.3272 7.3272 7.3640 7.3640 7.3950 7.4129 7.4784 7.4784 7.4982 7.5204 7.6134 7.6135 7.6200 7.6200 7.6547 7.7598 7.7942 7.7942 7.8369 7.8762 7.9914 7.9914 7.9927 7.9927 7.9944 8.0300 8.0470 8.0828 8.0828 8.1023 8.2568 8.2568 8.2917 8.3293 8.3659 8.3659 8.3782 8.3782 8.3927 8.4343 8.4916 8.4962 8.6791 8.6979 8.7074 8.7074 8.7248 8.7248 8.7545 8.7545 8.8550 9.0156 9.0607 9.0607 9.1018 9.1575 9.1593 9.1593 9.2414 9.2414 9.2861 9.3581 9.3581 9.3843 9.5044 9.5150 9.5150 9.5228 9.5780 9.5823 9.8563 9.8566 9.8823 9.9819 9.9819 10.0675 10.0827 10.1541 10.1756 10.1756 10.2501 10.6679 10.6679 10.6714 10.6714 10.7161 10.7383 10.7439 10.7439 10.7987 10.7987 10.8255 10.9260 10.9260 11.0062 11.0743 11.0796 11.2140 11.2383 11.2383 11.4766 11.4873 11.5619 11.5780 11.5895 11.7634 11.7986 11.7986 11.8078 11.8313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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-1.2803 -1.2594 -1.2140 -1.1315 -1.0149 -0.9302 -0.9025 -0.7710 -0.1748 -0.1573 -0.1282 -0.1200 -0.1176 -0.0326 -0.0296 -0.0169 0.0018 0.0115 0.0371 0.1682 0.1824 0.2319 0.3325 0.3785 0.3991 0.4619 0.5830 0.6107 0.6199 0.6374 0.6782 0.6930 0.6935 0.7216 0.7278 0.7292 0.7298 0.7443 0.8135 0.8308 0.8425 0.8428 0.8701 0.8761 0.8947 0.9174 0.9197 0.9236 0.9301 0.9338 0.9470 0.9960 1.0016 1.0051 1.0211 1.0902 1.2817 1.2958 1.3024 1.3166 1.3272 1.4144 1.4219 1.4647 1.4831 1.6326 1.8374 1.9547 3.8874 4.1153 4.1908 4.2639 4.3950 4.4437 4.5768 4.7419 4.8554 5.1548 5.1996 5.4613 5.6571 6.2894 6.4003 6.4220 6.5177 6.5750 6.6730 6.7132 6.8692 6.9101 6.9145 6.9291 6.9793 6.9988 7.0061 7.0193 7.0744 7.0956 7.1051 7.1096 7.1610 7.1871 7.2113 7.3206 7.3264 7.3484 7.3562 7.3678 7.4110 7.4307 7.4364 7.5104 7.5123 7.5248 7.5625 7.5808 7.5879 7.6278 7.6548 7.6591 7.6777 7.7567 7.8231 7.8820 7.9554 7.9636 7.9733 8.0134 8.0135 8.0311 8.0554 8.0568 8.1363 8.1492 8.1862 8.2033 8.2592 8.2750 8.3884 8.4087 8.4235 8.4765 8.5541 8.5898 8.6238 8.7186 8.8002 8.8048 8.8184 8.8838 8.8905 8.9554 9.0387 9.1560 9.1719 9.1889 9.2533 9.2866 9.2949 9.3262 9.3378 9.3665 9.3846 9.4544 9.4759 9.5170 9.5536 9.5714 9.5943 9.6390 9.6512 9.6617 9.7360 9.7960 9.8403 9.8772 9.8915 9.9199 9.9915 10.0482 10.3086 10.3253 10.3255 10.3328 10.4527 10.4694 10.4917 10.5037 10.5332 10.6284 10.7640 10.7942 10.8077 10.8517 10.9390 10.9723 10.9813 11.0447 11.1009 11.2210 11.3132 11.3308 11.3541 11.4815 11.5702 11.6669 11.6686 11.7221 11.8394 11.8570 11.9000 12.0115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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0.0115 0.0742 0.1869 0.1869 0.2676 0.3242 0.4545 0.4545 0.5050 0.5233 0.5233 0.6140 0.6365 0.6563 0.6864 0.6864 0.7043 0.7920 0.8393 0.8414 0.8414 0.8433 0.8700 0.8700 0.8779 0.8968 0.9157 0.9157 0.9218 0.9813 0.9813 1.0121 1.0421 1.0454 1.0454 1.0787 1.1409 1.1409 1.2286 1.2407 1.2636 1.2680 1.3214 1.3214 1.3606 1.4826 1.6421 1.6421 1.7566 3.9769 4.1937 4.1937 4.3836 4.8684 4.9581 5.0893 5.0893 5.2239 5.2850 5.4093 5.4093 5.8209 6.3847 6.3847 6.4433 6.4433 6.5309 6.5538 6.6347 6.6601 6.7050 6.8346 6.8650 6.8650 6.9311 6.9311 6.9391 6.9815 6.9971 6.9971 7.0203 7.0676 7.1207 7.1897 7.1897 7.2441 7.2442 7.3127 7.3240 7.3367 7.3485 7.4019 7.4904 7.4904 7.4934 7.5240 7.5273 7.5508 7.5508 7.6245 7.6245 7.6286 7.7580 7.8355 7.8653 7.8653 7.8655 7.8655 7.9165 7.9165 7.9249 7.9401 8.0187 8.0201 8.0201 8.1385 8.1494 8.1862 8.3923 8.4578 8.4624 8.4624 8.5908 8.6928 8.6928 8.8545 8.8545 8.8935 8.8952 8.8952 8.9217 8.9217 8.9653 9.0459 9.1173 9.1586 9.2066 9.2829 9.2829 9.3204 9.4089 9.4142 9.4142 9.5017 9.5430 9.5430 9.5914 9.6471 9.7077 9.7077 9.7504 9.7561 9.7561 9.7936 9.8142 9.8741 9.8966 9.9202 9.9412 9.9412 9.9485 9.9773 10.1657 10.1657 10.1671 10.2876 10.2876 10.2936 10.4076 10.4076 10.5619 10.5995 10.6000 10.6403 10.6404 10.8169 11.0225 11.0460 11.0460 11.0862 11.5136 11.5340 11.5340 11.5974 11.6185 11.6634 11.6634 11.6858 11.6858 11.8644 11.8961 12.0141 12.1635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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-9.9367 -9.9367 -9.8116 -9.8116 -9.7179 -9.7179 -9.5728 -9.5728 -9.5708 -9.5708 -9.4822 -9.4822 -9.4715 -9.4715 -9.4065 -9.4065 -9.3955 -9.3955 -9.3638 -9.3638 -9.3163 -9.3163 -5.9842 -5.9842 -5.6735 -5.6735 -5.3640 -5.3640 -5.0617 -5.0617 -1.3986 -1.3986 -1.3274 -1.3274 -1.0126 -1.0126 -0.8634 -0.8634 -0.5420 -0.5420 -0.5371 -0.5371 -0.4163 -0.4163 -0.3627 -0.3627 -0.1514 -0.1514 -0.0966 -0.0966 -0.0436 -0.0436 -0.0046 -0.0046 0.0670 0.0670 0.2071 0.2071 0.3544 0.3544 0.4681 0.4681 0.5111 0.5111 0.5435 0.5435 0.6755 0.6755 0.7467 0.7467 0.7693 0.7693 0.8550 0.8550 0.8620 0.8620 0.8702 0.8702 0.8955 0.8955 0.9385 0.9385 1.0471 1.0471 1.0771 1.0771 1.0847 1.0847 1.0937 1.0937 1.1697 1.1697 1.1946 1.1946 1.2076 1.2076 1.3318 1.3318 1.5310 1.5310 1.6702 1.6702 4.0901 4.0901 4.2932 4.2932 4.9995 4.9995 5.3320 5.3320 5.7143 5.7143 5.8919 5.8919 6.0566 6.0566 6.0669 6.0669 6.2402 6.2402 6.5219 6.5219 6.6179 6.6179 6.7043 6.7043 6.7637 6.7638 6.8701 6.8701 6.9266 6.9266 7.0083 7.0083 7.1262 7.1262 7.1453 7.1453 7.3028 7.3028 7.3093 7.3093 7.3317 7.3317 7.3905 7.3905 7.4056 7.4056 7.5023 7.5023 7.6621 7.6621 7.6704 7.6704 7.6836 7.6836 7.7162 7.7162 7.7914 7.7914 7.8439 7.8439 7.8616 7.8616 7.9909 7.9909 8.0109 8.0109 8.1783 8.1783 8.2112 8.2112 8.5033 8.5033 8.6609 8.6609 8.7370 8.7370 8.8964 8.8964 8.9421 8.9421 8.9885 8.9885 9.0156 9.0156 9.0620 9.0620 9.0981 9.0981 9.3386 9.3386 9.3519 9.3519 9.4762 9.4762 9.5769 9.5769 9.5865 9.5865 9.6341 9.6341 9.6999 9.6999 9.7683 9.7683 9.8014 9.8015 9.8982 9.8982 9.9716 9.9716 10.0428 10.0428 10.0673 10.0673 10.2043 10.2043 10.2157 10.2157 10.2826 10.2826 10.3183 10.3183 10.3884 10.3884 10.6602 10.6602 10.7725 10.7725 11.0964 11.0964 11.3605 11.3605 11.5307 11.5307 11.6769 11.6769 11.7604 11.7604 11.8551 11.8551 11.9451 11.9451 12.1502 12.1502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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0.0000-0.5000-0.5000 ( 55804 PWs) bands (ev): -14.3700 -14.3700 -14.3700 -14.3700 -14.3619 -14.3619 -14.3619 -14.3618 -14.3618 -14.3618 -14.3618 -14.3618 -14.3537 -14.3537 -14.3537 -14.3536 -14.2981 -14.2981 -14.2981 -14.2981 -14.2981 -14.2981 -14.2981 -14.2981 -14.2978 -14.2978 -14.2978 -14.2977 -14.2977 -14.2977 -14.2977 -14.2976 -14.2974 -14.2974 -14.2974 -14.2974 -14.2974 -14.2974 -14.2973 -14.2973 -9.9981 -9.9981 -9.9980 -9.9980 -9.7708 -9.7708 -9.7708 -9.7708 -9.5718 -9.5718 -9.5718 -9.5718 -9.4301 -9.4301 -9.4301 -9.4301 -9.4275 -9.4275 -9.4275 -9.4275 -9.3478 -9.3478 -9.3478 -9.3478 -5.8365 -5.8365 -5.8365 -5.8365 -5.2230 -5.2230 -5.2230 -5.2229 -1.3640 -1.3640 -1.3640 -1.3640 -0.6795 -0.6795 -0.6795 -0.6795 -0.4942 -0.4942 -0.4942 -0.4942 -0.4119 -0.4119 -0.4118 -0.4118 -0.3029 -0.3029 -0.3029 -0.3029 -0.0570 -0.0570 -0.0570 -0.0570 0.1085 0.1085 0.1086 0.1086 0.3965 0.3965 0.3965 0.3965 0.4472 0.4472 0.4472 0.4472 0.7225 0.7225 0.7225 0.7225 0.8047 0.8047 0.8047 0.8047 0.8612 0.8612 0.8613 0.8613 0.9846 0.9846 0.9846 0.9846 1.0294 1.0294 1.0294 1.0294 1.1306 1.1306 1.1306 1.1306 1.1436 1.1436 1.1436 1.1436 1.2410 1.2410 1.2410 1.2410 1.5674 1.5674 1.5674 1.5674 4.1961 4.1961 4.1961 4.1961 5.7946 5.7946 5.7946 5.7946 5.8005 5.8005 5.8006 5.8006 6.1019 6.1019 6.1019 6.1019 6.1360 6.1360 6.1360 6.1360 6.3710 6.3710 6.3710 6.3711 6.7991 6.7991 6.7991 6.7991 6.9753 6.9753 6.9753 6.9753 7.0514 7.0514 7.0514 7.0514 7.2348 7.2348 7.2348 7.2348 7.3829 7.3829 7.3829 7.3829 7.4963 7.4963 7.4963 7.4963 7.5829 7.5829 7.5829 7.5829 7.7889 7.7889 7.7889 7.7889 7.8376 7.8376 7.8376 7.8376 7.8430 7.8430 7.8430 7.8430 7.9539 7.9539 7.9539 7.9539 8.4833 8.4833 8.4833 8.4833 8.9207 8.9207 8.9207 8.9207 8.9473 8.9473 8.9473 8.9473 8.9754 8.9754 8.9754 8.9754 9.0270 9.0270 9.0270 9.0270 9.2146 9.2146 9.2146 9.2146 9.5650 9.5650 9.5650 9.5650 9.6127 9.6127 9.6127 9.6127 9.8795 9.8795 9.8795 9.8795 9.9503 9.9503 9.9503 9.9503 10.0124 10.0124 10.0124 10.0124 10.0362 10.0362 10.0362 10.0362 10.0461 10.0461 10.0461 10.0461 10.3907 10.3907 10.3907 10.3907 10.5811 10.5811 10.5811 10.5811 11.2746 11.2746 11.2746 11.2746 11.5687 11.5687 11.5687 11.5687 12.1248 12.1248 12.1248 12.1248 12.1934 12.1935 12.1936 12.1938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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-9.2973 -9.2973 -9.2973 -6.3091 -5.7478 -5.7478 -5.7478 -5.2154 -5.2154 -5.2154 -4.6734 -1.3870 -1.3870 -1.2839 -1.2691 -1.2691 -1.2691 -1.2194 -1.2194 -1.2194 -1.1109 -1.1109 -1.1109 -0.1570 -0.1570 -0.1570 -0.1021 -0.0678 -0.0678 0.0418 0.0418 0.0418 0.2336 0.2336 0.2336 0.3214 0.3214 0.3214 0.4771 0.4771 0.4771 0.6059 0.6059 0.6059 0.6160 0.6160 0.6797 0.6797 0.6797 0.7324 0.7324 0.7324 0.7926 0.7926 0.8334 0.8334 0.8334 0.8909 0.8909 0.8909 0.8987 0.8987 0.8987 0.9003 0.9033 0.9349 0.9349 0.9349 0.9893 0.9893 1.3058 1.3058 1.3058 1.3749 1.3749 1.3869 1.3869 1.3869 1.4112 1.6846 1.6846 1.6846 1.9709 4.1049 4.1049 4.2231 4.4661 4.4661 4.4661 4.5103 4.5103 4.5104 4.7754 4.7754 4.7754 5.5331 6.3262 6.4574 6.4574 6.6632 6.6632 6.6633 6.8770 6.9285 6.9285 6.9706 6.9706 6.9706 7.0100 7.0100 7.0100 7.2049 7.2049 7.2049 7.2782 7.3074 7.3074 7.3074 7.3155 7.3155 7.3381 7.3381 7.3381 7.4713 7.4713 7.4713 7.5019 7.5019 7.5020 7.6633 7.6633 7.6633 7.7243 7.7243 7.7243 7.8176 7.8176 7.8176 7.8203 7.8203 7.8648 8.0366 8.0366 8.0366 8.2298 8.2298 8.2298 8.2743 8.2743 8.2743 8.3118 8.3118 8.3118 8.3511 8.3512 8.3512 8.4209 8.4209 8.4870 8.4870 8.4870 8.6833 8.6833 8.6833 8.9373 8.9373 8.9373 9.0930 9.0930 9.0930 9.1192 9.1192 9.1192 9.1665 9.3059 9.3059 9.3059 9.3519 9.3519 9.4776 9.4776 9.4777 9.5050 9.5050 9.5391 9.5391 9.5391 9.7501 9.9259 9.9905 9.9905 9.9905 10.0976 10.0976 10.1265 10.1265 10.1265 10.3704 10.3704 10.3704 10.5639 10.5639 10.5639 10.6400 10.7824 10.7825 10.7825 10.9713 10.9713 10.9714 10.9714 10.9714 10.9747 10.9747 10.9747 11.2703 11.4793 11.4793 11.5255 11.5255 11.5255 11.7499 11.7500 11.7500 11.9058 11.9058 11.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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1.3966 1.4839 1.4839 1.6930 1.7821 4.1877 4.2487 4.3962 4.4446 4.5536 4.5536 4.7220 4.7220 4.8788 5.1759 5.1760 5.4430 5.7099 6.3167 6.4108 6.4526 6.5561 6.5953 6.6373 6.6373 6.8832 6.8832 6.8947 6.9185 6.9285 6.9285 6.9326 6.9965 7.0775 7.0775 7.0893 7.0916 7.1514 7.1514 7.1691 7.2421 7.3017 7.3017 7.3494 7.3626 7.4177 7.4262 7.4446 7.4446 7.4653 7.5031 7.5031 7.6042 7.6042 7.6056 7.6143 7.6453 7.6453 7.6690 7.7910 7.8012 7.8314 7.8314 7.8755 7.9788 8.0856 8.0856 8.0943 8.0995 8.0995 8.2593 8.2593 8.2695 8.2877 8.2877 8.3939 8.3939 8.4222 8.4222 8.4745 8.4980 8.6457 8.6590 8.6590 8.7210 8.9590 8.9590 9.0037 9.0696 9.1417 9.1417 9.1729 9.2707 9.2707 9.2747 9.3763 9.3763 9.3844 9.4251 9.4368 9.4498 9.4498 9.4795 9.5108 9.5208 9.5309 9.5443 9.6824 9.7870 9.7870 9.8425 9.8425 9.8997 9.9116 9.9116 10.0052 10.0725 10.1863 10.2547 10.3131 10.3568 10.3980 10.3980 10.4245 10.4246 10.4759 10.4820 10.6822 10.7316 10.7327 10.7327 10.8730 10.8764 11.0742 11.0742 11.1417 11.1417 11.2026 11.4061 11.5018 11.6015 11.6865 11.6986 11.7870 11.7871 11.7953 11.7954 11.9514 11.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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-0.5665 -0.5665 -0.4743 -0.4743 -0.4743 -0.4742 -0.3264 -0.3264 -0.1254 -0.1254 -0.0483 -0.0483 -0.0483 -0.0483 0.0551 0.0551 0.0853 0.0853 0.3405 0.3405 0.3405 0.3405 0.6072 0.6072 0.6167 0.6167 0.6329 0.6329 0.6329 0.6329 0.6935 0.6935 0.7454 0.7454 0.7454 0.7454 0.8606 0.8606 0.9121 0.9121 0.9408 0.9408 0.9408 0.9408 0.9644 0.9644 1.0182 1.0182 1.1065 1.1065 1.1659 1.1659 1.1659 1.1659 1.1686 1.1686 1.3811 1.3811 1.3811 1.3811 1.3922 1.3922 1.7141 1.7141 4.2951 4.2951 4.3500 4.3500 4.6413 4.6413 4.6414 4.6414 5.6781 5.6781 5.9815 5.9815 5.9841 5.9841 5.9841 5.9841 6.2706 6.2706 6.6546 6.6546 6.7141 6.7141 6.8157 6.8157 6.8538 6.8538 6.8538 6.8538 7.0456 7.0456 7.1129 7.1129 7.1129 7.1129 7.2972 7.2972 7.3168 7.3168 7.3540 7.3540 7.3540 7.3540 7.4546 7.4546 7.4735 7.4735 7.5180 7.5180 7.5180 7.5180 7.5534 7.5534 7.7760 7.7760 7.7839 7.7839 7.7839 7.7839 7.8098 7.8098 8.0498 8.0498 8.0498 8.0498 8.1322 8.1322 8.2657 8.2657 8.2657 8.2657 8.3832 8.3832 8.3832 8.3832 8.5979 8.5979 8.7342 8.7342 8.8646 8.8646 8.8646 8.8646 9.1265 9.1265 9.2355 9.2355 9.2355 9.2355 9.2986 9.2986 9.3984 9.3984 9.3984 9.3984 9.4311 9.4311 9.5635 9.5635 9.6042 9.6042 9.6797 9.6797 9.7552 9.7552 9.7746 9.7746 9.7763 9.7763 9.7763 9.7763 10.1445 10.1445 10.1445 10.1445 10.2719 10.2719 10.3615 10.3615 10.4461 10.4461 10.5060 10.5060 10.5850 10.5850 10.5850 10.5850 10.7901 10.7901 11.1795 11.1795 11.1795 11.1795 11.2395 11.2395 11.5404 11.5404 11.8178 11.8178 11.8640 11.8640 11.8640 11.8641 12.0731 12.0731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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-14.2977 -14.2976 -14.2976 -14.2976 -14.2976 -14.2974 -14.2974 -14.2972 -14.2972 -14.2972 -14.2972 -10.0862 -9.9751 -9.9751 -9.8864 -9.8671 -9.7829 -9.7829 -9.7043 -9.5437 -9.5437 -9.5437 -9.5430 -9.5016 -9.4994 -9.4765 -9.4765 -9.4489 -9.4489 -9.4148 -9.3557 -9.3534 -9.3274 -9.3274 -9.3200 -6.1004 -5.7848 -5.7848 -5.5574 -5.4799 -5.2553 -5.2552 -4.9522 -1.3240 -1.2526 -1.2526 -1.1743 -1.1023 -0.9706 -0.9497 -0.9497 -0.8840 -0.8246 -0.8246 -0.8220 -0.1658 -0.1621 -0.1621 -0.1320 -0.1148 -0.1148 -0.0978 -0.0404 -0.0224 -0.0137 -0.0137 -0.0123 0.1181 0.1991 0.1991 0.2928 0.2928 0.4133 0.4299 0.4299 0.4871 0.4871 0.5701 0.6097 0.6130 0.6410 0.6410 0.7099 0.7467 0.7978 0.7978 0.8196 0.8257 0.8993 0.8993 0.9293 0.9385 0.9446 0.9447 0.9880 1.0081 1.0081 1.0133 1.0414 1.0512 1.0512 1.0778 1.1438 1.1438 1.2363 1.2444 1.2625 1.2682 1.3076 1.3076 1.3413 1.3457 1.4868 1.4868 1.5638 4.2919 4.4879 4.4879 4.6644 4.8919 4.9802 5.1110 5.1110 5.2004 5.2622 5.3888 5.3888 5.8621 6.3866 6.3866 6.4454 6.4454 6.5145 6.5428 6.6579 6.6743 6.7123 6.7601 6.8425 6.8425 6.8793 6.8914 6.8914 6.9111 6.9715 6.9715 6.9894 7.1069 7.1291 7.1482 7.1482 7.2247 7.2618 7.2618 7.2704 7.3646 7.3663 7.4271 7.4399 7.4497 7.4497 7.4735 7.4753 7.4974 7.5514 7.5514 7.5995 7.5995 7.7012 7.7012 7.7391 7.7471 7.8494 7.8726 7.8726 8.0407 8.0407 8.0738 8.0901 8.1455 8.1455 8.2101 8.2245 8.2414 8.3440 8.4278 8.4278 8.4625 8.4971 8.6318 8.6318 8.6918 8.6918 8.7941 8.8390 8.8390 9.0284 9.0602 9.1547 9.1547 9.1853 9.2134 9.3256 9.3499 9.3499 9.3578 9.3741 9.3741 9.4416 9.4535 9.4678 9.4678 9.5478 9.6068 9.6963 9.7085 9.7085 9.7118 9.7226 9.7226 9.7367 9.8466 9.8894 9.8945 9.9385 9.9662 9.9662 10.1452 10.1452 10.1725 10.2086 10.2086 10.2182 10.2499 10.4562 10.4651 10.4651 10.5026 10.5048 10.6115 10.6115 10.8399 10.9467 10.9467 10.9957 11.0462 11.4036 11.4112 11.5248 11.5249 11.5372 11.6108 11.6108 11.8740 11.8867 11.8868 11.9711 11.9910 12.1305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1667 0.3333-0.5000 ( 55774 PWs) bands (ev): -14.3705 -14.3704 -14.3682 -14.3682 -14.3653 -14.3652 -14.3644 -14.3644 -14.3594 -14.3594 -14.3585 -14.3585 -14.3555 -14.3555 -14.3531 -14.3531 -14.2982 -14.2982 -14.2981 -14.2981 -14.2981 -14.2980 -14.2980 -14.2980 -14.2979 -14.2979 -14.2979 -14.2979 -14.2976 -14.2976 -14.2976 -14.2976 -14.2975 -14.2975 -14.2974 -14.2974 -14.2974 -14.2974 -14.2972 -14.2972 -10.0368 -10.0368 -9.9275 -9.9275 -9.8412 -9.8412 -9.7481 -9.7481 -9.5433 -9.5433 -9.5427 -9.5427 -9.4822 -9.4822 -9.4702 -9.4702 -9.4070 -9.4070 -9.3953 -9.3953 -9.3714 -9.3714 -9.3264 -9.3264 -5.9498 -5.9498 -5.6407 -5.6407 -5.4156 -5.4156 -5.1143 -5.1143 -1.2890 -1.2890 -1.2143 -1.2143 -1.0002 -1.0002 -0.8766 -0.8766 -0.5313 -0.5313 -0.5249 -0.5249 -0.4376 -0.4376 -0.3837 -0.3837 -0.1487 -0.1487 -0.1025 -0.1025 -0.0493 -0.0493 -0.0154 -0.0154 0.1010 0.1010 0.2272 0.2272 0.3345 0.3345 0.4121 0.4121 0.5047 0.5047 0.5210 0.5210 0.6036 0.6036 0.6610 0.6610 0.7622 0.7622 0.8038 0.8038 0.8749 0.8749 0.9412 0.9412 0.9431 0.9431 0.9905 0.9905 1.0493 1.0493 1.0771 1.0771 1.0793 1.0793 1.0991 1.0991 1.1744 1.1744 1.1842 1.1842 1.2075 1.2075 1.3161 1.3161 1.3866 1.3866 1.4980 1.4980 4.3929 4.3929 4.5794 4.5794 5.0218 5.0218 5.3098 5.3098 5.7312 5.7312 5.9069 5.9069 6.0268 6.0268 6.0805 6.0805 6.2285 6.2285 6.5127 6.5127 6.5972 6.5972 6.6896 6.6896 6.7838 6.7838 6.8370 6.8370 6.8655 6.8655 6.9570 6.9570 7.0772 7.0772 7.1730 7.1730 7.2343 7.2343 7.2751 7.2751 7.3121 7.3121 7.3878 7.3878 7.4257 7.4257 7.5298 7.5298 7.5472 7.5472 7.5555 7.5555 7.7004 7.7004 7.7313 7.7313 7.7678 7.7678 7.7870 7.7870 7.9115 7.9115 8.1247 8.1247 8.1484 8.1484 8.2036 8.2036 8.2130 8.2130 8.5146 8.5146 8.5616 8.5616 8.5825 8.5825 8.8906 8.8906 8.9122 8.9122 8.9558 8.9558 9.0089 9.0089 9.2523 9.2523 9.2761 9.2761 9.2935 9.2935 9.3408 9.3408 9.4819 9.4819 9.4898 9.4898 9.5727 9.5727 9.6011 9.6011 9.6787 9.6787 9.7154 9.7154 9.8241 9.8242 9.8406 9.8406 9.9260 9.9260 9.9991 9.9991 10.0224 10.0224 10.1718 10.1718 10.1843 10.1843 10.2508 10.2508 10.3216 10.3216 10.4672 10.4672 10.7013 10.7013 10.7772 10.7772 10.9945 10.9945 11.2031 11.2031 11.4584 11.4584 11.5413 11.5413 11.7592 11.7593 11.9519 11.9521 12.0053 12.0053 12.0880 12.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.1667-0.5000-0.5000 ( 55720 PWs) bands (ev): -14.3689 -14.3689 -14.3689 -14.3689 -14.3619 -14.3619 -14.3619 -14.3618 -14.3618 -14.3618 -14.3618 -14.3618 -14.3548 -14.3548 -14.3548 -14.3547 -14.2981 -14.2981 -14.2981 -14.2981 -14.2981 -14.2981 -14.2980 -14.2980 -14.2978 -14.2978 -14.2978 -14.2977 -14.2977 -14.2977 -14.2977 -14.2976 -14.2974 -14.2974 -14.2974 -14.2974 -14.2974 -14.2974 -14.2974 -14.2974 -9.9884 -9.9884 -9.9883 -9.9883 -9.8003 -9.8003 -9.8003 -9.8003 -9.5424 -9.5424 -9.5423 -9.5423 -9.4299 -9.4299 -9.4299 -9.4299 -9.4277 -9.4277 -9.4277 -9.4277 -9.3572 -9.3572 -9.3572 -9.3572 -5.8030 -5.8030 -5.8030 -5.8030 -5.2748 -5.2748 -5.2748 -5.2747 -1.2524 -1.2524 -1.2524 -1.2524 -0.6700 -0.6700 -0.6700 -0.6700 -0.5115 -0.5115 -0.5115 -0.5115 -0.4014 -0.4014 -0.4014 -0.4014 -0.3273 -0.3273 -0.3273 -0.3273 -0.0590 -0.0590 -0.0590 -0.0590 0.1402 0.1402 0.1402 0.1402 0.3918 0.3918 0.3918 0.3918 0.4182 0.4182 0.4182 0.4182 0.6269 0.6269 0.6269 0.6269 0.7726 0.7726 0.7726 0.7726 0.9446 0.9446 0.9447 0.9447 1.0037 1.0037 1.0037 1.0037 1.0210 1.0210 1.0210 1.0210 1.1315 1.1315 1.1315 1.1315 1.1427 1.1427 1.1427 1.1427 1.2305 1.2305 1.2305 1.2305 1.4096 1.4096 1.4096 1.4096 4.4891 4.4891 4.4892 4.4892 5.8087 5.8087 5.8087 5.8087 5.8182 5.8182 5.8182 5.8182 6.0725 6.0725 6.0725 6.0725 6.1093 6.1093 6.1093 6.1093 6.3838 6.3838 6.3838 6.3838 6.7534 6.7534 6.7534 6.7534 6.9588 6.9588 6.9588 6.9588 7.0196 7.0197 7.0197 7.0197 7.1940 7.1940 7.1941 7.1941 7.3249 7.3249 7.3249 7.3249 7.5530 7.5530 7.5530 7.5530 7.6241 7.6241 7.6241 7.6241 7.6631 7.6631 7.6631 7.6631 7.7228 7.7228 7.7229 7.7229 7.9752 7.9752 7.9752 7.9752 8.1127 8.1127 8.1127 8.1127 8.4369 8.4369 8.4369 8.4369 8.7285 8.7285 8.7285 8.7285 8.8949 8.8949 8.8949 8.8949 9.0373 9.0373 9.0373 9.0373 9.1904 9.1904 9.1904 9.1904 9.2882 9.2882 9.2882 9.2882 9.4854 9.4854 9.4854 9.4854 9.6048 9.6048 9.6048 9.6048 9.8475 9.8475 9.8475 9.8475 9.8915 9.8915 9.8916 9.8916 9.9247 9.9247 9.9247 9.9247 9.9735 9.9735 9.9735 9.9735 10.0019 10.0019 10.0020 10.0020 10.4753 10.4753 10.4753 10.4753 10.6872 10.6872 10.6872 10.6872 11.0976 11.0976 11.0976 11.0976 11.5190 11.5190 11.5190 11.5190 11.9333 11.9333 11.9333 11.9333 11.9744 11.9744 11.9745 11.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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bands (ev): -14.3680 -14.3680 -14.3680 -14.3679 -14.3679 -14.3640 -14.3639 -14.3639 -14.3599 -14.3598 -14.3598 -14.3557 -14.3557 -14.3557 -14.3557 -14.3557 -14.2981 -14.2981 -14.2981 -14.2981 -14.2981 -14.2981 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2974 -14.2974 -14.2974 -14.2974 -14.2974 -14.2974 -10.0555 -9.9463 -9.9463 -9.9463 -9.8427 -9.8427 -9.8426 -9.7554 -9.5011 -9.5011 -9.5011 -9.4998 -9.4998 -9.4778 -9.4778 -9.4778 -9.4322 -9.4322 -9.4322 -9.3552 -9.3552 -9.3539 -9.3539 -9.3539 -5.9999 -5.6892 -5.6892 -5.6891 -5.3868 -5.3868 -5.3868 -5.0864 -1.0772 -1.0772 -1.0016 -1.0016 -1.0016 -0.8617 -0.8617 -0.8617 -0.8615 -0.8615 -0.8615 -0.7874 -0.1536 -0.1536 -0.1536 -0.1480 -0.1480 -0.1480 -0.1250 -0.1250 -0.1250 -0.1060 -0.0831 -0.0831 0.2037 0.2037 0.2272 0.2272 0.2272 0.3632 0.3632 0.3632 0.4371 0.4371 0.4371 0.5571 0.5571 0.5571 0.5875 0.5875 0.7534 0.7794 0.7794 0.7794 0.8529 0.8529 0.8529 0.9983 1.0163 1.0163 1.0163 1.0427 1.0427 1.0605 1.0605 1.0605 1.0726 1.0726 1.0726 1.1587 1.1587 1.1587 1.2420 1.2520 1.2520 1.2520 1.2520 1.2520 1.2690 1.2690 1.2690 1.2920 4.9566 4.9566 5.0699 5.1354 5.1354 5.1354 5.1993 5.1993 5.1994 5.3306 5.3306 5.3306 5.9793 6.3749 6.3749 6.3749 6.4515 6.4515 6.4515 6.5830 6.7179 6.7179 6.7311 6.7311 6.7311 6.8126 6.8126 6.8126 6.8165 6.8165 6.8165 6.8343 6.9499 6.9499 7.0562 7.0562 7.0562 7.2191 7.2191 7.2191 7.3451 7.3451 7.3451 7.3739 7.3739 7.3739 7.3835 7.3835 7.5190 7.5190 7.5219 7.5244 7.6607 7.6607 7.6607 7.7975 7.7975 7.7975 7.9745 7.9745 7.9745 8.0999 8.0999 8.0999 8.2765 8.2765 8.2765 8.3128 8.3128 8.3128 8.3503 8.3503 8.4586 8.4586 8.4586 8.6732 8.6732 8.6732 8.8967 8.8967 8.8967 9.0045 9.1059 9.2205 9.2205 9.2205 9.3520 9.3521 9.3521 9.3771 9.3771 9.3771 9.4677 9.4677 9.5541 9.5633 9.5633 9.5815 9.5815 9.5815 9.6455 9.6455 9.6455 9.6699 9.6699 9.6699 9.6871 9.6871 9.9221 9.9221 9.9221 9.9867 9.9867 9.9867 10.0841 10.0841 10.0841 10.2313 10.2530 10.2530 10.4419 10.5309 10.5309 10.5309 10.5993 10.5993 10.5993 11.0861 11.0861 11.0861 11.1286 11.1286 11.3129 11.3129 11.3129 11.5362 11.5362 11.6575 11.6575 11.6575 11.8732 11.8733 11.8735 12.1720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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7.8180 8.1096 8.1096 8.1096 8.1096 8.2217 8.2217 8.2217 8.2217 8.2696 8.2696 8.4264 8.4264 8.5379 8.5379 8.5379 8.5379 8.7326 8.7326 8.9877 8.9877 9.0994 9.0994 9.0994 9.0994 9.1715 9.1715 9.3737 9.3737 9.3889 9.3889 9.3889 9.3889 9.4506 9.4506 9.5524 9.5524 9.5876 9.5876 9.5876 9.5876 9.6064 9.6064 9.6447 9.6447 9.7048 9.7048 9.8066 9.8066 9.8066 9.8066 9.9333 9.9333 9.9333 9.9333 9.9720 9.9720 10.0269 10.0269 10.0358 10.0358 10.6116 10.6116 10.6116 10.6116 10.6671 10.6671 10.7853 10.7853 11.0867 11.0867 11.2345 11.2345 11.2345 11.2345 11.2711 11.2711 11.6542 11.6542 11.6542 11.6542 11.6724 11.6724 11.8849 11.8849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.2105 1.2105 5.1626 5.1626 5.1626 5.1626 5.8510 5.8510 5.8511 5.8511 5.8697 5.8697 5.8697 5.8697 6.0003 6.0003 6.0003 6.0003 6.0379 6.0379 6.0379 6.0379 6.3917 6.3917 6.3917 6.3917 6.6574 6.6574 6.6574 6.6574 6.7467 6.7467 6.7467 6.7467 7.0224 7.0225 7.0225 7.0225 7.0692 7.0692 7.0692 7.0692 7.2212 7.2212 7.2212 7.2212 7.3030 7.3031 7.3031 7.3031 7.7154 7.7154 7.7154 7.7154 7.7722 7.7722 7.7722 7.7722 7.8887 7.8887 7.8887 7.8887 8.0330 8.0330 8.0330 8.0330 8.2570 8.2570 8.2570 8.2570 8.3149 8.3149 8.3149 8.3149 8.6037 8.6037 8.6037 8.6037 8.7951 8.7951 8.7951 8.7951 9.1855 9.1855 9.1855 9.1855 9.3119 9.3119 9.3119 9.3119 9.3875 9.3875 9.3875 9.3875 9.5151 9.5151 9.5151 9.5151 9.5755 9.5755 9.5755 9.5755 9.6647 9.6647 9.6647 9.6647 9.7824 9.7824 9.7825 9.7825 9.7864 9.7864 9.7864 9.7864 9.8138 9.8138 9.8138 9.8138 9.8980 9.8980 9.8980 9.8980 10.7107 10.7107 10.7107 10.7107 10.9291 10.9291 10.9291 10.9291 10.9487 10.9487 10.9487 10.9487 11.3056 11.3056 11.3057 11.3057 11.5044 11.5044 11.5044 11.5044 11.5869 11.5869 11.5869 11.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 k =-0.5000-0.5000-0.5000 ( 55840 PWs) bands (ev): -14.3619 -14.3619 -14.3619 -14.3619 -14.3619 -14.3619 -14.3618 -14.3618 -14.3618 -14.3618 -14.3618 -14.3618 -14.3618 -14.3618 -14.3618 -14.3618 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2978 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2977 -14.2976 -14.2976 -14.2976 -9.9149 -9.9149 -9.9149 -9.9149 -9.9149 -9.9149 -9.9149 -9.9149 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -9.4288 -5.5652 -5.5652 -5.5652 -5.5652 -5.5652 -5.5652 -5.5652 -5.5651 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.2881 -0.2881 -0.2881 -0.2881 -0.2881 -0.2881 -0.2881 -0.2881 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.3447 0.7679 0.7679 0.7679 0.7679 0.7679 0.7679 0.7679 0.7679 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1360 1.1399 1.1399 1.1399 1.1399 1.1399 1.1399 1.1399 1.1399 5.9087 5.9087 5.9087 5.9087 5.9087 5.9087 5.9087 5.9087 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 5.9484 6.5759 6.5759 6.5759 6.5759 6.5759 6.5759 6.5759 6.5759 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.1193 7.7837 7.7837 7.7837 7.7837 7.7837 7.7837 7.7837 7.7837 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.1511 8.6607 8.6607 8.6607 8.6607 8.6607 8.6607 8.6607 8.6607 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4600 9.4694 9.4694 9.4694 9.4694 9.4694 9.4694 9.4694 9.4694 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 9.7461 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.0588 11.2445 11.2446 11.2446 11.2446 11.2446 11.2446 11.2446 11.2446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is 2.9330 ev ! total energy = -1764.46794508 Ry estimated scf accuracy < 4.0E-09 Ry smearing contrib. (-TS) = 0.00000000 Ry internal energy E=F+TS = -1764.46794508 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -964.20383579 Ry hartree contribution = 583.29891570 Ry xc contribution = -533.74627695 Ry ewald contribution = -849.81674805 Ry convergence has been achieved in 19 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000006 0.00000006 0.00000006 atom 2 type 1 force = -0.00000006 -0.00000006 -0.00000006 atom 3 type 1 force = -0.00000006 -0.00000006 0.00000006 atom 4 type 1 force = 0.00000006 0.00000006 -0.00000006 atom 5 type 1 force = -0.00000006 0.00000006 -0.00000006 atom 6 type 1 force = 0.00000006 -0.00000006 0.00000006 atom 7 type 1 force = 0.00000006 -0.00000006 -0.00000006 atom 8 type 1 force = -0.00000006 0.00000006 0.00000006 atom 9 type 3 force = 0.00000000 0.00000000 0.00000000 atom 10 type 3 force = 0.00000000 0.00000000 0.00000000 atom 11 type 3 force = 0.00000000 0.00000000 0.00000000 atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 atom 13 type 3 force = 0.00000000 0.00000000 0.00000000 atom 14 type 3 force = 0.00000000 0.00000000 0.00000000 atom 15 type 3 force = 0.00000000 0.00000000 0.00000000 atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000026 atom 18 type 2 force = 0.00000000 0.00000000 -0.00000026 atom 19 type 2 force = 0.00000026 0.00000000 0.00000000 atom 20 type 2 force = -0.00000026 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000026 0.00000000 atom 22 type 2 force = 0.00000000 -0.00000026 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000084 atom 24 type 2 force = 0.00000000 0.00000000 -0.00000084 atom 25 type 2 force = 0.00000084 0.00000000 0.00000000 atom 26 type 2 force = -0.00000084 -0.00000000 -0.00000000 atom 27 type 2 force = -0.00000000 0.00000084 0.00000000 atom 28 type 2 force = 0.00000000 -0.00000084 0.00000000 atom 29 type 2 force = 0.00000046 0.00000000 0.00000000 atom 30 type 2 force = -0.00000046 -0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000046 0.00000000 atom 32 type 2 force = 0.00000000 -0.00000046 -0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000046 atom 34 type 2 force = 0.00000000 0.00000000 -0.00000046 atom 35 type 2 force = 0.00000000 0.00000046 0.00000000 atom 36 type 2 force = -0.00000000 -0.00000046 0.00000000 atom 37 type 2 force = 0.00000046 0.00000000 0.00000000 atom 38 type 2 force = -0.00000046 0.00000000 -0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 -0.00000046 atom 40 type 2 force = 0.00000000 -0.00000000 0.00000046 The non-local contrib. to forces atom 1 type 1 force = -0.00000006 -0.00000006 -0.00000006 atom 2 type 1 force = 0.00000006 0.00000006 0.00000006 atom 3 type 1 force = 0.00000006 0.00000006 -0.00000006 atom 4 type 1 force = -0.00000006 -0.00000006 0.00000006 atom 5 type 1 force = 0.00000006 -0.00000006 0.00000006 atom 6 type 1 force = -0.00000006 0.00000006 -0.00000006 atom 7 type 1 force = -0.00000006 0.00000006 0.00000006 atom 8 type 1 force = 0.00000006 -0.00000006 -0.00000006 atom 9 type 3 force = 0.00000000 0.00000000 0.00000000 atom 10 type 3 force = 0.00000000 0.00000000 0.00000000 atom 11 type 3 force = 0.00000000 0.00000000 0.00000000 atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 atom 13 type 3 force = 0.00000000 0.00000000 0.00000000 atom 14 type 3 force = 0.00000000 0.00000000 0.00000000 atom 15 type 3 force = 0.00000000 0.00000000 0.00000000 atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000022 atom 18 type 2 force = 0.00000000 0.00000000 -0.00000022 atom 19 type 2 force = 0.00000022 0.00000000 0.00000000 atom 20 type 2 force = -0.00000022 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000022 0.00000000 atom 22 type 2 force = 0.00000000 -0.00000022 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000007 atom 24 type 2 force = 0.00000000 0.00000000 -0.00000007 atom 25 type 2 force = 0.00000007 0.00000000 0.00000000 atom 26 type 2 force = -0.00000007 0.00000000 -0.00000000 atom 27 type 2 force = 0.00000000 0.00000007 0.00000000 atom 28 type 2 force = -0.00000000 -0.00000007 0.00000000 atom 29 type 2 force = 0.00000003 0.00000000 0.00000000 atom 30 type 2 force = -0.00000003 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000003 0.00000000 atom 32 type 2 force = 0.00000000 -0.00000003 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000003 atom 34 type 2 force = 0.00000000 0.00000000 -0.00000003 atom 35 type 2 force = 0.00000000 0.00000003 0.00000000 atom 36 type 2 force = 0.00000000 -0.00000003 0.00000000 atom 37 type 2 force = 0.00000003 0.00000000 0.00000000 atom 38 type 2 force = -0.00000003 0.00000000 0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 -0.00000003 atom 40 type 2 force = 0.00000000 0.00000000 0.00000003 The ionic contribution to forces atom 1 type 1 force = 0.00000060 0.00000060 0.00000060 atom 2 type 1 force = -0.00000060 -0.00000060 -0.00000060 atom 3 type 1 force = -0.00000060 -0.00000060 0.00000060 atom 4 type 1 force = 0.00000060 0.00000060 -0.00000060 atom 5 type 1 force = -0.00000060 0.00000060 -0.00000060 atom 6 type 1 force = 0.00000060 -0.00000060 0.00000060 atom 7 type 1 force = 0.00000060 -0.00000060 -0.00000060 atom 8 type 1 force = -0.00000060 0.00000060 0.00000060 atom 9 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 10 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 11 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 atom 13 type 3 force = 0.00000000 0.00000000 0.00000000 atom 14 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 15 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 16 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 17 type 2 force = -0.00000000 -0.00000000 0.00000455 atom 18 type 2 force = -0.00000000 -0.00000000 -0.00000455 atom 19 type 2 force = 0.00000455 -0.00000000 -0.00000000 atom 20 type 2 force = -0.00000455 -0.00000000 -0.00000000 atom 21 type 2 force = -0.00000000 0.00000455 -0.00000000 atom 22 type 2 force = -0.00000000 -0.00000455 -0.00000000 atom 23 type 2 force = -0.00000000 -0.00000000 0.00000768 atom 24 type 2 force = 0.00000000 0.00000000 -0.00000768 atom 25 type 2 force = 0.00000768 -0.00000000 -0.00000000 atom 26 type 2 force = -0.00000768 0.00000000 0.00000000 atom 27 type 2 force = -0.00000000 0.00000768 -0.00000000 atom 28 type 2 force = 0.00000000 -0.00000768 0.00000000 atom 29 type 2 force = -0.00000881 -0.00000000 -0.00000000 atom 30 type 2 force = 0.00000881 -0.00000000 -0.00000000 atom 31 type 2 force = -0.00000000 -0.00000881 -0.00000000 atom 32 type 2 force = -0.00000000 0.00000881 -0.00000000 atom 33 type 2 force = -0.00000000 -0.00000000 -0.00000881 atom 34 type 2 force = -0.00000000 -0.00000000 0.00000881 atom 35 type 2 force = -0.00000000 -0.00000881 -0.00000000 atom 36 type 2 force = -0.00000000 0.00000881 -0.00000000 atom 37 type 2 force = -0.00000881 -0.00000000 -0.00000000 atom 38 type 2 force = 0.00000881 -0.00000000 -0.00000000 atom 39 type 2 force = -0.00000000 -0.00000000 0.00000881 atom 40 type 2 force = -0.00000000 -0.00000000 -0.00000881 The local contribution to forces atom 1 type 1 force = -0.00000046 -0.00000046 -0.00000046 atom 2 type 1 force = 0.00000046 0.00000046 0.00000046 atom 3 type 1 force = 0.00000046 0.00000046 -0.00000046 atom 4 type 1 force = -0.00000046 -0.00000046 0.00000046 atom 5 type 1 force = 0.00000046 -0.00000046 0.00000046 atom 6 type 1 force = -0.00000046 0.00000046 -0.00000046 atom 7 type 1 force = -0.00000046 0.00000046 0.00000046 atom 8 type 1 force = 0.00000046 -0.00000046 -0.00000046 atom 9 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 10 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 11 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 atom 13 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 14 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 15 type 3 force = -0.00000000 0.00000000 0.00000000 atom 16 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 17 type 2 force = -0.00000000 -0.00000000 0.00003861 atom 18 type 2 force = -0.00000000 -0.00000000 -0.00003861 atom 19 type 2 force = 0.00003861 -0.00000000 -0.00000000 atom 20 type 2 force = -0.00003861 -0.00000000 -0.00000000 atom 21 type 2 force = -0.00000000 0.00003861 -0.00000000 atom 22 type 2 force = -0.00000000 -0.00003861 -0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 -0.00001037 atom 24 type 2 force = 0.00000000 0.00000000 0.00001037 atom 25 type 2 force = -0.00001037 0.00000000 0.00000000 atom 26 type 2 force = 0.00001037 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 -0.00001037 0.00000000 atom 28 type 2 force = 0.00000000 0.00001037 0.00000000 atom 29 type 2 force = 0.00002648 0.00000000 -0.00000000 atom 30 type 2 force = -0.00002648 0.00000000 -0.00000000 atom 31 type 2 force = -0.00000000 0.00002648 0.00000000 atom 32 type 2 force = -0.00000000 -0.00002648 0.00000000 atom 33 type 2 force = 0.00000000 -0.00000000 0.00002648 atom 34 type 2 force = 0.00000000 -0.00000000 -0.00002648 atom 35 type 2 force = 0.00000000 0.00002648 -0.00000000 atom 36 type 2 force = 0.00000000 -0.00002648 -0.00000000 atom 37 type 2 force = 0.00002648 -0.00000000 0.00000000 atom 38 type 2 force = -0.00002648 -0.00000000 0.00000000 atom 39 type 2 force = -0.00000000 0.00000000 -0.00002648 atom 40 type 2 force = -0.00000000 0.00000000 0.00002648 The core correction contribution to forces atom 1 type 1 force = 0.00000004 0.00000004 0.00000004 atom 2 type 1 force = -0.00000004 -0.00000004 -0.00000004 atom 3 type 1 force = -0.00000004 -0.00000004 0.00000004 atom 4 type 1 force = 0.00000004 0.00000004 -0.00000004 atom 5 type 1 force = -0.00000004 0.00000004 -0.00000004 atom 6 type 1 force = 0.00000004 -0.00000004 0.00000004 atom 7 type 1 force = 0.00000004 -0.00000004 -0.00000004 atom 8 type 1 force = -0.00000004 0.00000004 0.00000004 atom 9 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 10 type 3 force = -0.00000000 0.00000000 0.00000000 atom 11 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 12 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 13 type 3 force = 0.00000000 0.00000000 0.00000000 atom 14 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 15 type 3 force = 0.00000000 -0.00000000 -0.00000000 atom 16 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 2 force = 0.00000000 0.00000000 0.00000000 atom 36 type 2 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 0.00000000 atom 40 type 2 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 3 force = 0.00000000 0.00000000 0.00000000 atom 10 type 3 force = 0.00000000 0.00000000 0.00000000 atom 11 type 3 force = 0.00000000 0.00000000 0.00000000 atom 12 type 3 force = 0.00000000 0.00000000 0.00000000 atom 13 type 3 force = 0.00000000 0.00000000 0.00000000 atom 14 type 3 force = 0.00000000 0.00000000 0.00000000 atom 15 type 3 force = 0.00000000 0.00000000 0.00000000 atom 16 type 3 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 0.00000000 atom 34 type 2 force = 0.00000000 0.00000000 0.00000000 atom 35 type 2 force = 0.00000000 0.00000000 0.00000000 atom 36 type 2 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 2 force = 0.00000000 0.00000000 0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 0.00000000 atom 40 type 2 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000006 -0.00000006 -0.00000006 atom 2 type 1 force = 0.00000006 0.00000006 0.00000006 atom 3 type 1 force = 0.00000006 0.00000006 -0.00000006 atom 4 type 1 force = -0.00000006 -0.00000006 0.00000006 atom 5 type 1 force = 0.00000006 -0.00000006 0.00000006 atom 6 type 1 force = -0.00000006 0.00000006 -0.00000006 atom 7 type 1 force = -0.00000006 0.00000006 0.00000006 atom 8 type 1 force = 0.00000006 -0.00000006 -0.00000006 atom 9 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 10 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 11 type 3 force = -0.00000000 0.00000000 0.00000000 atom 12 type 3 force = -0.00000000 0.00000000 -0.00000000 atom 13 type 3 force = -0.00000000 -0.00000000 0.00000000 atom 14 type 3 force = 0.00000000 0.00000000 0.00000000 atom 15 type 3 force = 0.00000000 0.00000000 -0.00000000 atom 16 type 3 force = -0.00000000 -0.00000000 -0.00000000 atom 17 type 2 force = -0.00000000 -0.00000000 -0.00004311 atom 18 type 2 force = -0.00000000 0.00000000 0.00004311 atom 19 type 2 force = -0.00004311 -0.00000000 0.00000000 atom 20 type 2 force = 0.00004311 -0.00000000 0.00000000 atom 21 type 2 force = -0.00000000 -0.00004311 0.00000000 atom 22 type 2 force = -0.00000000 0.00004311 0.00000000 atom 23 type 2 force = -0.00000000 -0.00000000 0.00000346 atom 24 type 2 force = 0.00000000 0.00000000 -0.00000346 atom 25 type 2 force = 0.00000346 -0.00000000 0.00000000 atom 26 type 2 force = -0.00000346 -0.00000000 0.00000000 atom 27 type 2 force = -0.00000000 0.00000346 0.00000000 atom 28 type 2 force = -0.00000000 -0.00000346 -0.00000000 atom 29 type 2 force = -0.00001724 -0.00000000 0.00000000 atom 30 type 2 force = 0.00001724 -0.00000000 0.00000000 atom 31 type 2 force = -0.00000000 -0.00001724 -0.00000000 atom 32 type 2 force = 0.00000000 0.00001724 0.00000000 atom 33 type 2 force = 0.00000000 0.00000000 -0.00001724 atom 34 type 2 force = -0.00000000 -0.00000000 0.00001724 atom 35 type 2 force = 0.00000000 -0.00001724 0.00000000 atom 36 type 2 force = -0.00000000 0.00001724 0.00000000 atom 37 type 2 force = -0.00001724 -0.00000000 0.00000000 atom 38 type 2 force = 0.00001724 -0.00000000 0.00000000 atom 39 type 2 force = 0.00000000 0.00000000 0.00001724 atom 40 type 2 force = 0.00000000 0.00000000 -0.00001724 Total force = 0.000003 Total SCF correction = 0.000122 SCF correction compared to forces is large: reduce conv_thr to get better values ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Doing work 2 / 9 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 120000 Max angular momentum in pseudopotentials (lmaxx) = 4 WARNING: check_stop already initialized Found identity + ( -0.5000 -0.5000 -0.5000) symmetry This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 885 443 118 79334 28053 3914 Max 887 444 119 79338 28058 3919 Sum 14177 7089 1901 1269383 448855 62669 Using Slab Decomposition bravais-lattice index = 1 lattice parameter (alat) = 23.5962 a.u. unit-cell volume = 13137.8377 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 3 number of electrons = 288.00 number of Kohn-Sham states= 288 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry scf 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 0) celldm(1)= 23.596158 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cs read from file: ./pseudo/Cs.pbe-mt_fhi.UPF MD5 check sum: 0923bf45ec9ba2264b27186aea41893d Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 551 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for I read from file: ./pseudo/I.pbe-mt_fhi.UPF MD5 check sum: a40e5956cfd3a021ba13eee54f446581 Pseudo is Norm-conserving, Zval = 7.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 551 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 3 for Pb read from file: ./pseudo/Pb.pbe-mt_fhi.UPF MD5 check sum: 5966b728dc5a6bea05289f5a00dbd87b Pseudo is Norm-conserving + core correction, Zval = 14.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 569 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Cs 1.00 132.90545 Cs( 1.00) I 7.00 126.90447 I ( 1.00) Pb 14.00 207.20000 Pb( 1.00) 48 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] 3C2 2 4 3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] 6C2' 5 6 14 13 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] 3s_h 26 28 27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] 6s_d 29 30 38 37 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.2499999 0.2499999 0.2499999 ) 2 Cs tau( 2) = ( 0.7500001 0.7500001 0.7500001 ) 3 Cs tau( 3) = ( 0.7500001 0.7500001 0.2499999 ) 4 Cs tau( 4) = ( 0.2499999 0.2499999 0.7500001 ) 5 Cs tau( 5) = ( 0.7500001 0.2499999 0.7500001 ) 6 Cs tau( 6) = ( 0.2499999 0.7500001 0.2499999 ) 7 Cs tau( 7) = ( 0.2499999 0.7500001 0.7500001 ) 8 Cs tau( 8) = ( 0.7500001 0.2499999 0.2499999 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.5000000 ) 10 Pb tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.5000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.5000000 0.0000000 ) 15 Pb tau( 15) = ( 0.0000000 0.5000000 0.5000000 ) 16 Pb tau( 16) = ( 0.5000000 0.0000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 ) 19 I tau( 19) = ( 0.2500000 0.0000000 0.0000000 ) 20 I tau( 20) = ( 0.7500000 0.0000000 0.0000000 ) 21 I tau( 21) = ( 0.0000000 0.2500000 0.0000000 ) 22 I tau( 22) = ( 0.0000000 0.7500000 0.0000000 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2499999 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500001 ) 25 I tau( 25) = ( 0.2499999 0.5000000 0.5000000 ) 26 I tau( 26) = ( 0.7500001 0.5000000 0.5000000 ) 27 I tau( 27) = ( 0.5000000 0.2499999 0.5000000 ) 28 I tau( 28) = ( 0.5000000 0.7500001 0.5000000 ) 29 I tau( 29) = ( 0.7500001 0.5000000 0.0000000 ) 30 I tau( 30) = ( 0.2499999 0.5000000 0.0000000 ) 31 I tau( 31) = ( 0.0000000 0.7500001 0.5000000 ) 32 I tau( 32) = ( 0.0000000 0.2499999 0.5000000 ) 33 I tau( 33) = ( 0.5000000 0.0000000 0.7500001 ) 34 I tau( 34) = ( 0.5000000 0.0000000 0.2499999 ) 35 I tau( 35) = ( 0.5000000 0.7500001 0.0000000 ) 36 I tau( 36) = ( 0.5000000 0.2499999 0.0000000 ) 37 I tau( 37) = ( 0.7500001 0.0000000 0.5000000 ) 38 I tau( 38) = ( 0.2499999 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.0000000 0.5000000 0.2499999 ) 40 I tau( 40) = ( 0.0000000 0.5000000 0.7500001 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.2499999 0.2499999 0.2499999 ) 2 Cs tau( 2) = ( 0.7500001 0.7500001 0.7500001 ) 3 Cs tau( 3) = ( 0.7500001 0.7500001 0.2499999 ) 4 Cs tau( 4) = ( 0.2499999 0.2499999 0.7500001 ) 5 Cs tau( 5) = ( 0.7500001 0.2499999 0.7500001 ) 6 Cs tau( 6) = ( 0.2499999 0.7500001 0.2499999 ) 7 Cs tau( 7) = ( 0.2499999 0.7500001 0.7500001 ) 8 Cs tau( 8) = ( 0.7500001 0.2499999 0.2499999 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.5000000 ) 10 Pb tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.5000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.0000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.5000000 0.0000000 ) 15 Pb tau( 15) = ( 0.0000000 0.5000000 0.5000000 ) 16 Pb tau( 16) = ( 0.5000000 0.0000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 ) 19 I tau( 19) = ( 0.2500000 0.0000000 0.0000000 ) 20 I tau( 20) = ( 0.7500000 0.0000000 0.0000000 ) 21 I tau( 21) = ( 0.0000000 0.2500000 0.0000000 ) 22 I tau( 22) = ( 0.0000000 0.7500000 0.0000000 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2499999 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500001 ) 25 I tau( 25) = ( 0.2499999 0.5000000 0.5000000 ) 26 I tau( 26) = ( 0.7500001 0.5000000 0.5000000 ) 27 I tau( 27) = ( 0.5000000 0.2499999 0.5000000 ) 28 I tau( 28) = ( 0.5000000 0.7500001 0.5000000 ) 29 I tau( 29) = ( 0.7500001 0.5000000 0.0000000 ) 30 I tau( 30) = ( 0.2499999 0.5000000 0.0000000 ) 31 I tau( 31) = ( 0.0000000 0.7500001 0.5000000 ) 32 I tau( 32) = ( 0.0000000 0.2499999 0.5000000 ) 33 I tau( 33) = ( 0.5000000 0.0000000 0.7500001 ) 34 I tau( 34) = ( 0.5000000 0.0000000 0.2499999 ) 35 I tau( 35) = ( 0.5000000 0.7500001 0.0000000 ) 36 I tau( 36) = ( 0.5000000 0.2499999 0.0000000 ) 37 I tau( 37) = ( 0.7500001 0.0000000 0.5000000 ) 38 I tau( 38) = ( 0.2499999 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.0000000 0.5000000 0.2499999 ) 40 I tau( 40) = ( 0.0000000 0.5000000 0.7500001 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0075 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.1111111 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0740741 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.2222222 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.1111111 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0555556 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 Dense grid: 1269383 G-vectors FFT dimensions: ( 135, 135, 135) Smooth grid: 448855 G-vectors FFT dimensions: ( 96, 96, 96) Dynamical RAM for wfc: 15.41 MB Dynamical RAM for wfc (w. buffer): 323.64 MB Dynamical RAM for str. fact: 3.63 MB Dynamical RAM for local pot: 0.08 MB Dynamical RAM for nlocal pot: 31.25 MB Dynamical RAM for qrad: 1.72 MB Dynamical RAM for rho,v,vnew: 7.39 MB Dynamical RAM for rhoin: 2.46 MB Dynamical RAM for rho*nmix: 19.37 MB Dynamical RAM for G-vectors: 4.75 MB Dynamical RAM for h,s,v(r/c): 1.69 MB Dynamical RAM for : 2.57 MB Dynamical RAM for psi: 30.82 MB Dynamical RAM for hpsi: 30.82 MB Dynamical RAM for wfcinit/wfcrot: 77.88 MB Estimated static dynamical RAM per process > 386.03 MB Estimated max dynamical RAM per process > 483.28 MB Estimated total dynamical RAM > 7.55 GB Check: negative core charge= -0.000001 Initial potential from superposition of free atoms starting charge 207.6410, renormalised to 288.0000 negative rho (up, down): 3.577E-05 0.000E+00 Starting wfcs are 640 randomized atomic wfcs -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD with errorcode 2. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine descla_init (2): only square grid of proc are allowed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... [yash:18829] 7 more processes have sent help message help-mpi-api.txt / mpi-abort [yash:18829] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages