Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 9 3 280 149 25 Max 15 10 4 283 162 29 Sum 685 463 151 13505 7447 1315 bravais-lattice index = 14 lattice parameter (alat) = 5.5274 a.u. unit-cell volume = 135.5028 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.527449 celldm(2)= 1.000000 celldm(3)= 0.926496 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.926496 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.079336 ) PseudoPot. # 1 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 70 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011111 k( 2) = ( 0.0000000 0.0000000 0.1199262), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2398524), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3597786), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4797048), wk = 0.0022222 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1154701 0.1199262), wk = 0.0133333 k( 8) = ( 0.0000000 0.1154701 0.2398524), wk = 0.0133333 k( 9) = ( 0.0000000 0.1154701 0.3597786), wk = 0.0133333 k( 10) = ( 0.0000000 0.1154701 0.4797048), wk = 0.0133333 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2309401 0.1199262), wk = 0.0133333 k( 13) = ( 0.0000000 0.2309401 0.2398524), wk = 0.0133333 k( 14) = ( 0.0000000 0.2309401 0.3597786), wk = 0.0133333 k( 15) = ( 0.0000000 0.2309401 0.4797048), wk = 0.0133333 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3464102 0.1199262), wk = 0.0133333 k( 18) = ( 0.0000000 0.3464102 0.2398524), wk = 0.0133333 k( 19) = ( 0.0000000 0.3464102 0.3597786), wk = 0.0133333 k( 20) = ( 0.0000000 0.3464102 0.4797048), wk = 0.0133333 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4618802 0.1199262), wk = 0.0133333 k( 23) = ( 0.0000000 0.4618802 0.2398524), wk = 0.0133333 k( 24) = ( 0.0000000 0.4618802 0.3597786), wk = 0.0133333 k( 25) = ( 0.0000000 0.4618802 0.4797048), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5773503 0.1199262), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5773503 0.2398524), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5773503 0.3597786), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5773503 0.4797048), wk = 0.0066667 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1732051 0.1199262), wk = 0.0133333 k( 33) = ( 0.1000000 0.1732051 0.2398524), wk = 0.0133333 k( 34) = ( 0.1000000 0.1732051 0.3597786), wk = 0.0133333 k( 35) = ( 0.1000000 0.1732051 0.4797048), wk = 0.0133333 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2886751 0.1199262), wk = 0.0266667 k( 38) = ( 0.1000000 0.2886751 0.2398524), wk = 0.0266667 k( 39) = ( 0.1000000 0.2886751 0.3597786), wk = 0.0266667 k( 40) = ( 0.1000000 0.2886751 0.4797048), wk = 0.0266667 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.4041452 0.1199262), wk = 0.0266667 k( 43) = ( 0.1000000 0.4041452 0.2398524), wk = 0.0266667 k( 44) = ( 0.1000000 0.4041452 0.3597786), wk = 0.0266667 k( 45) = ( 0.1000000 0.4041452 0.4797048), wk = 0.0266667 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.5196152 0.1199262), wk = 0.0266667 k( 48) = ( 0.1000000 0.5196152 0.2398524), wk = 0.0266667 k( 49) = ( 0.1000000 0.5196152 0.3597786), wk = 0.0266667 k( 50) = ( 0.1000000 0.5196152 0.4797048), wk = 0.0266667 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.3464102 0.1199262), wk = 0.0133333 k( 53) = ( 0.2000000 0.3464102 0.2398524), wk = 0.0133333 k( 54) = ( 0.2000000 0.3464102 0.3597786), wk = 0.0133333 k( 55) = ( 0.2000000 0.3464102 0.4797048), wk = 0.0133333 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.4618802 0.1199262), wk = 0.0266667 k( 58) = ( 0.2000000 0.4618802 0.2398524), wk = 0.0266667 k( 59) = ( 0.2000000 0.4618802 0.3597786), wk = 0.0266667 k( 60) = ( 0.2000000 0.4618802 0.4797048), wk = 0.0266667 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.5773503 0.1199262), wk = 0.0133333 k( 63) = ( 0.2000000 0.5773503 0.2398524), wk = 0.0133333 k( 64) = ( 0.2000000 0.5773503 0.3597786), wk = 0.0133333 k( 65) = ( 0.2000000 0.5773503 0.4797048), wk = 0.0133333 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.5196152 0.1199262), wk = 0.0133333 k( 68) = ( 0.3000000 0.5196152 0.2398524), wk = 0.0133333 k( 69) = ( 0.3000000 0.5196152 0.3597786), wk = 0.0133333 k( 70) = ( 0.3000000 0.5196152 0.4797048), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011111 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0022222 k( 6) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1000000 0.1111111), wk = 0.0133333 k( 8) = ( 0.0000000 0.1000000 0.2222222), wk = 0.0133333 k( 9) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.1000000 0.4444444), wk = 0.0133333 k( 11) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0133333 k( 13) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0133333 k( 14) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 15) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0133333 k( 16) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3000000 0.1111111), wk = 0.0133333 k( 18) = ( 0.0000000 0.3000000 0.2222222), wk = 0.0133333 k( 19) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.0000000 0.3000000 0.4444444), wk = 0.0133333 k( 21) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0133333 k( 23) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0133333 k( 24) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 25) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5000000 0.1111111), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5000000 0.2222222), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5000000 0.4444444), wk = 0.0066667 k( 31) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1000000 0.1111111), wk = 0.0133333 k( 33) = ( 0.1000000 0.1000000 0.2222222), wk = 0.0133333 k( 34) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0133333 k( 35) = ( 0.1000000 0.1000000 0.4444444), wk = 0.0133333 k( 36) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2000000 0.1111111), wk = 0.0266667 k( 38) = ( 0.1000000 0.2000000 0.2222222), wk = 0.0266667 k( 39) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0266667 k( 40) = ( 0.1000000 0.2000000 0.4444444), wk = 0.0266667 k( 41) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.3000000 0.1111111), wk = 0.0266667 k( 43) = ( 0.1000000 0.3000000 0.2222222), wk = 0.0266667 k( 44) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0266667 k( 45) = ( 0.1000000 0.3000000 0.4444444), wk = 0.0266667 k( 46) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.4000000 0.1111111), wk = 0.0266667 k( 48) = ( 0.1000000 0.4000000 0.2222222), wk = 0.0266667 k( 49) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0266667 k( 50) = ( 0.1000000 0.4000000 0.4444444), wk = 0.0266667 k( 51) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0133333 k( 53) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0133333 k( 54) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 55) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0133333 k( 56) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.3000000 0.1111111), wk = 0.0266667 k( 58) = ( 0.2000000 0.3000000 0.2222222), wk = 0.0266667 k( 59) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0266667 k( 60) = ( 0.2000000 0.3000000 0.4444444), wk = 0.0266667 k( 61) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0133333 k( 63) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0133333 k( 64) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 65) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0133333 k( 66) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.3000000 0.1111111), wk = 0.0133333 k( 68) = ( 0.3000000 0.3000000 0.2222222), wk = 0.0133333 k( 69) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0133333 k( 70) = ( 0.3000000 0.3000000 0.4444444), wk = 0.0133333 Dense grid: 13505 G-vectors FFT dimensions: ( 32, 32, 30) Smooth grid: 7447 G-vectors FFT dimensions: ( 27, 27, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 28) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 281) G-vector shells 0.00 Mb ( 148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 54, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 19.99970, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 50.7 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 58.7 secs total energy = -212.05492951 Ry Harris-Foulkes estimate = -212.17958792 Ry estimated scf accuracy < 0.28957902 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 1.8 total cpu time spent up to now is 62.2 secs total energy = -212.11612809 Ry Harris-Foulkes estimate = -212.12003992 Ry estimated scf accuracy < 0.01422671 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.11E-05, avg # of iterations = 1.6 total cpu time spent up to now is 65.3 secs total energy = -212.11793447 Ry Harris-Foulkes estimate = -212.11803443 Ry estimated scf accuracy < 0.00263957 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 1.8 total cpu time spent up to now is 68.3 secs total energy = -212.11810264 Ry Harris-Foulkes estimate = -212.11812189 Ry estimated scf accuracy < 0.00011983 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.99E-07, avg # of iterations = 2.1 total cpu time spent up to now is 71.4 secs total energy = -212.11811920 Ry Harris-Foulkes estimate = -212.11811637 Ry estimated scf accuracy < 0.00002096 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.5 total cpu time spent up to now is 74.5 secs total energy = -212.11812067 Ry Harris-Foulkes estimate = -212.11812090 Ry estimated scf accuracy < 0.00000086 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-09, avg # of iterations = 2.3 total cpu time spent up to now is 78.0 secs total energy = -212.11812079 Ry Harris-Foulkes estimate = -212.11812081 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 1.5 total cpu time spent up to now is 80.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 949 PWs) bands (ev): -64.1630 -64.1630 -32.4611 -32.4611 -20.2666 -20.2666 -20.1402 -20.1402 6.5582 6.5582 16.1313 16.1313 16.8346 16.8346 17.2918 17.2918 21.9193 21.9193 22.3706 22.3706 22.8648 22.8648 26.3645 26.3645 26.5250 26.5250 27.7073 27.7073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1199 ( 942 PWs) bands (ev): -64.1588 -64.1588 -32.4728 -32.4728 -20.3276 -20.3276 -20.1311 -20.1311 6.8612 6.8612 16.1532 16.1532 16.9160 17.0310 17.4216 17.4216 21.4355 21.4355 21.8723 21.8926 21.8926 22.3302 26.4554 26.8146 26.8146 26.9217 27.9808 27.9808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2399 ( 942 PWs) bands (ev): -64.1483 -64.1483 -32.5029 -32.5029 -20.4780 -20.4780 -20.1082 -20.1082 7.7132 7.7132 15.7497 15.7497 17.2183 17.4889 17.7389 17.7389 20.4515 20.4920 20.4920 21.0893 21.6911 21.6911 26.4137 26.7607 26.7607 26.9255 28.6252 28.6252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3598 ( 948 PWs) bands (ev): -64.1364 -64.1364 -32.5377 -32.5377 -20.6427 -20.6427 -20.0820 -20.0820 8.9726 8.9726 14.4582 14.4582 17.5981 17.9551 17.9551 18.0813 19.3302 19.9294 19.9294 20.1044 22.7481 22.7481 25.7874 25.9777 25.9777 26.1694 29.5372 29.5372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4797 ( 948 PWs) bands (ev): -64.1286 -64.1286 -32.5607 -32.5607 -20.7468 -20.7468 -20.0649 -20.0649 10.3792 10.3792 12.8812 12.8812 17.8731 17.8731 17.9042 18.2093 19.1185 19.5432 20.0064 20.0064 24.0258 24.0258 25.2439 25.2522 25.2522 25.3928 30.8422 30.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 929 PWs) bands (ev): -64.1606 -64.1606 -32.4687 -32.4687 -20.2749 -20.2749 -20.1718 -20.1718 6.7961 6.7961 16.0861 16.0861 16.7833 16.7833 17.3807 17.3807 20.6887 20.6887 22.5432 22.5432 23.9753 23.9753 25.8704 25.8704 26.2606 26.2606 28.3873 28.3873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1199 ( 934 PWs) bands (ev): -64.1565 -64.1565 -32.4803 -32.4803 -20.3350 -20.3349 -20.1631 -20.1631 7.0875 7.0909 16.1800 16.1868 16.8085 16.9114 17.4706 17.4965 20.1349 20.2598 21.7312 21.9381 23.3348 23.4513 26.1338 26.4270 26.6255 26.7887 28.6694 28.6886 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 0.9094 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.2399 ( 936 PWs) bands (ev): -64.1460 -64.1460 -32.5101 -32.5101 -20.4840 -20.4839 -20.1399 -20.1399 7.9049 7.9110 15.8555 15.8583 17.0129 17.2323 17.6851 17.7696 19.5227 19.8138 20.5570 20.8320 22.6410 22.6782 26.3284 26.5934 26.7979 27.0008 29.3048 29.3246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.3598 ( 951 PWs) bands (ev): -64.1342 -64.1342 -32.5445 -32.5445 -20.6475 -20.6474 -20.1131 -20.1131 9.0950 9.1025 14.5448 14.5501 17.4241 17.6873 17.8006 18.0010 19.1181 19.6999 20.0040 20.1458 23.0598 23.1265 25.8274 25.9311 26.2355 26.4270 30.1658 30.1746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.4797 ( 950 PWs) bands (ev): -64.1264 -64.1264 -32.5674 -32.5673 -20.7508 -20.7508 -20.0955 -20.0955 10.3592 10.3647 13.0909 13.0951 17.6582 17.6955 17.8179 18.0437 19.0559 19.4044 20.0791 20.1039 24.1337 24.2312 25.2243 25.2676 25.6773 25.7646 31.3483 31.3511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 929 PWs) bands (ev): -64.1545 -64.1545 -32.4889 -32.4889 -20.3209 -20.3209 -20.2294 -20.2294 7.4600 7.4600 15.5092 15.5092 16.9021 16.9021 17.9525 17.9525 19.4291 19.4291 22.4011 22.4011 24.7924 24.7924 25.4450 25.4450 25.7223 25.7223 29.8316 29.8316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1199 ( 930 PWs) bands (ev): -64.1504 -64.1504 -32.5002 -32.5002 -20.3664 -20.3662 -20.2334 -20.2334 7.7146 7.7289 15.6691 15.7044 16.8612 16.9747 17.9248 17.9894 18.8817 19.0744 21.5900 21.8135 24.5111 24.5936 25.6776 25.7556 26.2197 26.4425 30.1601 30.2196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2399 ( 937 PWs) bands (ev): -64.1401 -64.1401 -32.5291 -32.5291 -20.5041 -20.5039 -20.2172 -20.2172 8.4209 8.4460 15.7701 15.8069 16.5332 16.8248 17.7857 17.9508 18.6145 19.0103 20.6911 20.9264 23.6193 23.7797 26.2429 26.2805 26.9327 27.1606 30.8215 30.8597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.3598 ( 941 PWs) bands (ev): -64.1282 -64.1282 -32.5626 -32.5626 -20.6622 -20.6620 -20.1909 -20.1909 9.3886 9.4163 14.7047 14.7188 16.9508 17.2407 17.4738 17.6260 18.8078 19.2952 20.5191 20.6542 23.4553 23.7585 25.9316 26.1002 26.9459 27.1337 31.5217 31.5481 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 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4797 ( 947 PWs) bands (ev): -64.1205 -64.1205 -32.5848 -32.5848 -20.7629 -20.7628 -20.1728 -20.1728 10.2662 10.2808 13.6695 13.6703 17.1490 17.1878 17.5248 17.7325 18.7909 19.0716 20.7065 20.7527 24.2505 24.6248 25.2578 25.5904 26.7092 26.7861 32.3626 32.4293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 925 PWs) bands (ev): -64.1471 -64.1471 -32.5140 -32.5140 -20.4213 -20.4213 -20.2541 -20.2541 8.3986 8.3986 14.6624 14.6624 17.1045 17.1045 18.4496 18.4496 18.8735 18.8735 22.2213 22.2213 23.9412 23.9412 24.8845 24.8845 26.7476 26.7476 31.0173 31.0173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1199 ( 934 PWs) bands (ev): -64.1430 -64.1430 -32.5249 -32.5249 -20.4414 -20.4411 -20.2815 -20.2814 8.5876 8.6234 14.7780 14.8253 16.9509 17.1485 18.1679 18.3097 18.6763 18.7036 21.6231 21.8664 24.1284 24.3649 25.5740 25.6842 26.3930 26.4178 31.4708 31.5702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2399 ( 935 PWs) bands (ev): -64.1327 -64.1327 -32.5528 -32.5528 -20.5425 -20.5420 -20.2966 -20.2965 9.0992 9.1565 14.9123 14.9431 16.5847 16.9811 17.7993 17.9566 18.3997 18.8661 21.3401 21.5333 23.7995 24.1816 26.2233 26.4664 26.8711 27.1013 32.0398 32.0457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3598 ( 939 PWs) bands (ev): -64.1209 -64.1209 -32.5851 -32.5851 -20.6867 -20.6864 -20.2783 -20.2782 9.7004 9.7512 14.5365 14.6378 16.7094 17.0725 17.0766 17.2738 18.8445 19.3307 21.5335 21.6331 23.5524 24.0198 26.2965 26.7130 27.5887 27.7794 31.9533 32.0881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.4797 ( 939 PWs) bands (ev): -64.1132 -64.1132 -32.6065 -32.6065 -20.7824 -20.7823 -20.2614 -20.2614 10.1132 10.1324 14.2172 14.2661 16.6133 16.6337 17.1560 17.4188 18.9810 19.2312 21.7824 21.8207 24.3593 24.8197 25.7469 26.2037 27.8657 27.9394 32.3596 32.5181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 928 PWs) bands (ev): -64.1410 -64.1410 -32.5343 -32.5343 -20.5106 -20.5106 -20.2639 -20.2639 9.3267 9.3267 13.9629 13.9629 17.0264 17.0264 17.8703 17.8703 19.7723 19.7723 22.0707 22.0707 23.6658 23.6658 24.3245 24.3245 27.4479 27.4479 31.5070 31.5070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1199 ( 922 PWs) bands (ev): -64.1369 -64.1369 -32.5449 -32.5449 -20.5209 -20.5206 -20.2993 -20.2992 9.4323 9.5010 14.0159 14.0797 16.6251 16.7925 18.2723 18.3805 19.0767 19.1005 22.0289 22.3116 23.8218 24.0092 24.8341 25.0631 26.8943 26.9658 32.0969 32.2650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2399 ( 936 PWs) bands (ev): -64.1267 -64.1267 -32.5720 -32.5720 -20.5890 -20.5883 -20.3434 -20.3432 9.7092 9.8048 14.1160 14.1434 16.4778 16.8539 17.7334 17.8418 19.0095 19.3454 22.3136 22.4547 23.6562 24.0151 26.1552 26.3019 26.7035 26.7273 32.2462 32.2721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3598 ( 934 PWs) bands (ev): -64.1149 -64.1149 -32.6034 -32.6033 -20.7138 -20.7133 -20.3398 -20.3397 9.9187 9.9845 14.1410 14.2963 16.6933 16.7630 16.7805 17.2446 19.6926 20.0660 22.6460 22.6773 23.5618 23.9880 26.3628 26.8911 27.7900 27.9793 31.2485 31.2660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4797 ( 926 PWs) bands (ev): -64.1072 -64.1072 -32.6241 -32.6241 -20.8030 -20.8028 -20.3263 -20.3263 9.9797 10.0000 14.3684 14.4759 16.2353 16.2427 16.8786 17.1495 20.0909 20.2517 22.8812 22.9120 24.3393 24.6910 26.3565 26.7527 28.7096 28.7787 30.9260 30.9533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 926 PWs) bands (ev): -64.1387 -64.1387 -32.5421 -32.5421 -20.5450 -20.5450 -20.2669 -20.2669 9.7559 9.7559 13.6651 13.6651 16.9058 16.9058 17.6675 17.6675 20.2082 20.2082 22.0073 22.0073 23.5501 23.5501 24.2449 24.2449 27.6636 27.6636 31.6558 31.6558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1199 ( 930 PWs) bands (ev): -64.1347 -64.1347 -32.5526 -32.5526 -20.5530 -20.5526 -20.3040 -20.3039 9.8155 9.9064 13.6843 13.7626 16.4394 16.5980 18.3540 18.4304 19.1947 19.2204 22.3874 22.7429 23.8279 23.9624 24.3272 24.6810 27.0554 27.1661 32.2222 32.5201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2399 ( 926 PWs) bands (ev): -64.1243 -64.1243 -32.5793 -32.5793 -20.6104 -20.6097 -20.3570 -20.3568 9.9698 10.0856 13.7930 13.8153 16.4004 16.7632 17.6902 17.7820 19.4182 19.6818 22.8360 22.8669 23.7182 23.8936 25.9333 26.0236 26.4470 26.6480 32.1180 32.2022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3598 ( 924 PWs) bands (ev): -64.1126 -64.1126 -32.6103 -32.6103 -20.7262 -20.7257 -20.3607 -20.3605 9.9965 10.0667 13.9592 14.1286 16.6397 16.6618 16.6862 17.2021 20.3855 20.6711 23.0043 23.1476 23.6906 23.9034 26.1137 26.6371 27.7293 27.9068 31.0364 31.0890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4797 ( 924 PWs) bands (ev): -64.1049 -64.1049 -32.6309 -32.6309 -20.8123 -20.8121 -20.3493 -20.3492 9.9283 9.9485 14.3567 14.4833 16.1006 16.1041 16.7698 17.0359 20.9885 21.0980 23.3494 23.3670 24.1707 24.4055 26.5860 26.8809 28.9966 29.0472 30.2121 30.2553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7746 0.4850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 927 PWs) bands (ev): -64.1564 -64.1564 -32.4830 -32.4824 -20.3004 -20.3000 -20.2197 -20.2170 7.2409 7.2552 15.7002 15.7540 16.8390 16.8481 17.6919 17.7876 19.7245 19.7756 22.3469 22.4742 24.9224 25.0705 25.2368 25.3486 25.5710 25.9809 29.4334 29.4662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.1199 ( 931 PWs) bands (ev): -64.1523 -64.1523 -32.4944 -32.4938 -20.3536 -20.3527 -20.2170 -20.2138 7.5116 7.5292 15.8893 15.9489 16.8056 16.9019 17.6537 17.8319 19.1858 19.4453 21.5061 21.8503 24.3294 24.5084 25.5930 25.9816 26.2110 26.6403 29.7499 29.7994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.2399 ( 935 PWs) bands (ev): -64.1419 -64.1419 -32.5235 -32.5229 -20.4971 -20.4960 -20.1965 -20.1931 8.2571 8.2803 15.9842 16.0026 16.5109 16.7254 17.6816 17.9024 18.8239 19.3756 20.4124 20.9006 23.4893 23.6104 26.0562 26.4073 26.8219 27.2488 30.3931 30.4282 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.3598 ( 945 PWs) bands (ev): -64.1301 -64.1301 -32.5573 -32.5567 -20.6575 -20.6563 -20.1694 -20.1661 9.3011 9.3258 14.6980 14.7111 16.9907 17.1405 17.6903 17.8402 18.8463 19.4412 20.2193 20.5505 23.4769 23.6264 25.7227 25.9266 26.7213 27.0741 31.1644 31.1689 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.4797 ( 950 PWs) bands (ev): -64.1223 -64.1223 -32.5797 -32.5791 -20.7592 -20.7581 -20.1513 -20.1480 10.3008 10.3153 13.4939 13.5094 17.1295 17.1866 17.7904 17.9874 18.8007 19.1302 20.4698 20.6013 24.2692 24.4856 25.2340 25.2975 26.3920 26.5981 32.1159 32.1492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 924 PWs) bands (ev): -64.1496 -64.1496 -32.5060 -32.5045 -20.3789 -20.3749 -20.2568 -20.2549 8.0361 8.0803 14.9528 15.0243 17.0522 17.1148 18.3784 18.4637 18.7843 18.8549 22.0861 22.2399 23.9845 24.3347 24.8991 25.3019 26.4036 26.5735 30.7801 30.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1199 ( 935 PWs) bands (ev): -64.1456 -64.1456 -32.5171 -32.5156 -20.4046 -20.4038 -20.2793 -20.2741 8.2605 8.3114 15.1446 15.2305 17.0497 17.2190 17.7170 17.9695 18.6872 19.0643 21.3363 21.7650 24.3642 24.7295 25.5289 25.6299 26.2966 26.4938 31.1701 31.2446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2399 ( 932 PWs) bands (ev): -64.1352 -64.1352 -32.5453 -32.5438 -20.5244 -20.5221 -20.2795 -20.2714 8.8522 8.9121 15.4873 15.5594 16.3235 16.5685 17.6041 17.8435 18.4773 19.0609 20.8679 21.3316 24.0869 24.3494 25.8017 26.2080 26.9232 27.4418 31.7468 31.7636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3598 ( 941 PWs) bands (ev): -64.1234 -64.1234 -32.5780 -32.5765 -20.6765 -20.6738 -20.2559 -20.2474 9.5988 9.6526 14.8203 14.8742 16.3506 16.5381 17.4363 17.6416 18.6967 19.2232 21.1317 21.4334 23.7927 24.1345 25.7817 26.1203 27.4677 27.8951 32.1052 32.2064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.4797 ( 944 PWs) bands (ev): -64.1157 -64.1157 -32.5997 -32.5982 -20.7748 -20.7721 -20.2377 -20.2293 10.1820 10.2065 14.1187 14.1630 16.3100 16.4046 17.7123 17.9691 18.6360 19.0006 21.4396 21.6287 24.3742 24.7833 25.3696 25.6727 27.5359 27.7759 32.6957 32.8408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 923 PWs) bands (ev): -64.1429 -64.1429 -32.5292 -32.5267 -20.4762 -20.4669 -20.2732 -20.2731 8.9765 9.0683 14.2369 14.2824 17.0345 17.1781 18.0719 18.1375 19.3226 19.3414 21.8338 21.9925 23.3549 23.7032 24.2732 24.7470 27.3735 27.5488 31.5915 31.7211 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 0.6959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1199 ( 932 PWs) bands (ev): -64.1388 -64.1388 -32.5399 -32.5374 -20.4859 -20.4797 -20.3097 -20.3065 9.1309 9.2350 14.3867 14.4612 16.8055 16.9878 17.8762 18.0613 18.9222 19.2524 21.5586 22.0277 23.7381 24.1073 24.9446 25.3685 26.9478 27.0928 32.1150 32.2271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.2399 ( 934 PWs) bands (ev): -64.1285 -64.1285 -32.5672 -32.5647 -20.5637 -20.5622 -20.3465 -20.3358 9.4983 9.6094 14.6106 14.6768 16.3960 16.7284 17.4355 17.6986 18.6744 19.1490 21.8975 22.3064 23.8666 24.2237 25.8610 26.2160 26.8795 27.3363 32.3312 32.3496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.3598 ( 933 PWs) bands (ev): -64.1167 -64.1167 -32.5988 -32.5964 -20.7004 -20.6967 -20.3346 -20.3218 9.8616 9.9419 14.4961 14.6390 16.1116 16.3239 17.2191 17.5351 19.0698 19.5398 22.3938 22.6754 23.7658 24.1962 26.0225 26.5196 27.8607 28.3535 31.6418 31.7241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.4797 ( 933 PWs) bands (ev): -64.1090 -64.1090 -32.6198 -32.6174 -20.7936 -20.7896 -20.3185 -20.3054 10.0593 10.0909 14.4722 14.5833 15.6220 15.7614 17.6635 17.9156 19.1815 19.5145 22.7036 22.9335 24.4148 24.8171 25.8622 26.2365 28.5447 28.8177 31.6735 31.7833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 934 PWs) bands (ev): -64.1387 -64.1387 -32.5436 -32.5405 -20.5378 -20.5255 -20.2818 -20.2809 9.6885 9.8346 13.7775 13.7776 16.8101 16.9848 17.7081 17.7821 20.0580 20.1270 21.6804 21.8205 23.0816 23.5013 23.8384 24.4647 27.8510 28.0286 32.0015 32.2165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.1199 ( 927 PWs) bands (ev): -64.1347 -64.1347 -32.5540 -32.5509 -20.5427 -20.5330 -20.3209 -20.3191 9.7768 9.9407 13.8624 13.9466 16.4597 16.6079 18.0981 18.1987 19.1203 19.3436 22.1560 22.5817 23.3782 23.7359 24.3322 24.8939 27.3387 27.5004 32.5837 32.8234 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 0.2915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.2399 ( 929 PWs) bands (ev): -64.1244 -64.1244 -32.5808 -32.5777 -20.5963 -20.5953 -20.3776 -20.3670 9.9446 10.1023 14.0298 14.1022 16.3778 16.7322 17.3266 17.4967 19.2216 19.5579 22.8230 23.0769 23.6536 23.8285 25.7978 25.9149 26.7659 27.0807 32.3434 32.4273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.3598 ( 928 PWs) bands (ev): -64.1126 -64.1126 -32.6117 -32.6087 -20.7186 -20.7149 -20.3783 -20.3634 10.0142 10.1093 14.1351 14.2974 16.0398 16.1985 17.1734 17.5112 19.8731 20.2608 23.2458 23.4948 23.7709 24.1532 26.0365 26.4540 27.7716 28.2239 31.1244 31.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.4797 ( 926 PWs) bands (ev): -64.1049 -64.1049 -32.6323 -32.6293 -20.8075 -20.8030 -20.3650 -20.3493 9.9875 10.0234 14.4600 14.6206 15.2745 15.4416 17.6382 17.8490 20.1998 20.5486 23.7240 23.8369 24.2396 24.6532 26.2839 26.5855 29.0222 29.3302 30.3579 30.4170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 927 PWs) bands (ev): -64.1436 -64.1436 -32.5272 -32.5238 -20.4548 -20.4411 -20.2862 -20.2855 8.8554 8.9778 14.3743 14.4570 17.0408 17.2583 18.1869 18.2901 19.0635 19.0956 21.6215 21.8507 23.2032 23.5944 24.3306 24.8789 27.4545 27.6929 31.8007 31.9464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1199 ( 930 PWs) bands (ev): -64.1395 -64.1395 -32.5379 -32.5345 -20.4626 -20.4542 -20.3240 -20.3194 9.0189 9.1470 14.6068 14.7173 16.9328 17.1918 17.4717 17.6323 18.9671 19.4109 21.2305 21.8576 23.6977 24.1605 24.9163 25.4488 27.0897 27.2841 32.2197 32.2925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2399 ( 938 PWs) bands (ev): -64.1292 -64.1292 -32.5654 -32.5620 -20.5489 -20.5456 -20.3546 -20.3385 9.4168 9.5439 15.1444 15.2583 16.0379 16.1264 17.3329 17.6040 18.5536 19.0798 21.7611 22.2940 24.1571 24.3687 25.6809 25.9080 27.1302 27.5767 32.3666 32.3912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.3598 ( 932 PWs) bands (ev): -64.1174 -64.1174 -32.5971 -32.5937 -20.6927 -20.6871 -20.3362 -20.3179 9.8439 9.9373 14.9734 15.0543 15.5911 15.7801 17.3184 17.6050 18.8433 19.3112 22.4058 22.7762 24.1656 24.3874 25.6666 25.9282 28.0098 28.5441 31.9647 32.1188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4797 ( 935 PWs) bands (ev): -64.1098 -64.1098 -32.6181 -32.6148 -20.7881 -20.7823 -20.3182 -20.2998 10.1121 10.1527 14.6194 14.7195 15.2686 15.4230 17.9891 18.3123 18.7704 19.2088 22.7698 23.0445 24.4850 24.8524 25.6173 25.7001 28.5756 28.9036 32.1638 32.4700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 926 PWs) bands (ev): -64.1387 -64.1387 -32.5444 -32.5394 -20.5174 -20.4944 -20.3110 -20.3067 9.6538 9.8864 13.9651 13.9996 16.6928 17.0270 17.8126 17.9618 19.8335 19.9601 21.2339 21.4907 22.6322 22.9747 23.8049 24.4505 28.2336 28.5069 32.7013 32.9250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1199 ( 924 PWs) bands (ev): -64.1346 -64.1346 -32.5548 -32.5498 -20.5163 -20.4980 -20.3527 -20.3522 9.7386 9.9717 14.2133 14.3118 16.3989 16.6543 17.5737 17.7661 19.1879 19.6000 21.5912 22.2152 23.0921 23.4710 24.3398 24.9609 27.7885 28.0569 33.1136 33.2137 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.2399 ( 931 PWs) bands (ev): -64.1244 -64.1244 -32.5815 -32.5766 -20.5680 -20.5662 -20.4127 -20.3927 9.9151 10.1195 14.6316 14.7757 16.0307 16.2471 16.9165 17.2026 18.9591 19.3634 22.7941 23.3002 23.5491 23.7414 25.7390 25.8473 27.3720 27.5136 32.6751 32.7571 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 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.3598 ( 932 PWs) bands (ev): -64.1126 -64.1126 -32.6125 -32.6076 -20.7044 -20.6968 -20.4015 -20.3758 10.0484 10.1767 14.4942 14.6218 15.5938 15.7297 17.3281 17.6416 19.2809 19.7020 23.6056 23.7954 24.0160 24.5410 25.8320 26.1649 27.9987 28.5661 31.3938 31.5130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.4797 ( 932 PWs) bands (ev): -64.1050 -64.1050 -32.6331 -32.6282 -20.7976 -20.7894 -20.3837 -20.3575 10.0955 10.1525 14.3981 14.4960 14.9829 15.1849 18.3254 18.5975 19.3583 19.7948 23.9701 24.0449 24.6051 25.1845 25.8592 26.0607 29.1734 29.5976 30.7829 30.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 934 PWs) bands (ev): -64.1369 -64.1369 -32.5509 -32.5453 -20.5415 -20.5148 -20.3203 -20.3145 10.0093 10.3124 13.8087 13.8203 16.4491 16.8158 17.6847 17.8527 20.2820 20.5437 21.1036 21.3275 22.3604 22.6950 23.4690 24.2034 28.5090 28.7935 33.4093 33.7196 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 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1199 ( 929 PWs) bands (ev): -64.1328 -64.1328 -32.5613 -32.5557 -20.5379 -20.5155 -20.3640 -20.3623 10.0511 10.3475 14.0577 14.1542 16.1712 16.4158 17.6110 17.7058 19.3898 19.6419 22.0766 22.4807 22.7135 23.0401 24.0479 24.6725 28.0609 28.3411 33.7972 34.0462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2399 ( 927 PWs) bands (ev): -64.1225 -64.1225 -32.5877 -32.5822 -20.5754 -20.5746 -20.4339 -20.4134 10.1204 10.3643 14.3849 14.5437 16.1934 16.4255 16.6897 16.8554 19.2957 19.6362 22.7255 22.9208 23.7673 24.2889 25.4653 25.7580 27.3844 27.5576 32.7831 32.9167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.3598 ( 934 PWs) bands (ev): -64.1108 -64.1108 -32.6184 -32.6130 -20.7084 -20.7002 -20.4267 -20.3983 10.1329 10.2764 14.2202 14.3691 15.6320 15.7572 17.4043 17.6997 19.6328 20.0532 23.2530 23.4152 24.7053 25.2250 26.1278 26.3413 27.6985 28.2322 31.1591 31.3296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4797 ( 935 PWs) bands (ev): -64.1031 -64.1031 -32.6388 -32.6333 -20.8009 -20.7918 -20.4089 -20.3798 10.1014 10.1663 14.1098 14.2290 15.0217 15.2323 18.4807 18.6992 19.8215 20.2847 23.7930 23.8879 25.2862 25.8163 26.1045 26.2585 29.2025 29.5959 30.1067 30.2534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 940 PWs) bands (ev): -64.1362 -64.1362 -32.5537 -32.5472 -20.5374 -20.5021 -20.3442 -20.3331 10.1352 10.5087 13.9087 13.9098 16.2023 16.6752 17.7045 17.9266 20.4038 20.8727 20.8977 21.1340 21.9594 22.1479 23.2636 24.0051 28.8218 29.1439 34.4276 34.6367 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 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1199 ( 930 PWs) bands (ev): -64.1321 -64.1321 -32.5640 -32.5575 -20.5274 -20.4942 -20.3961 -20.3871 10.1533 10.5063 14.3104 14.3840 15.8639 16.2833 17.3146 17.4895 19.6411 19.9277 21.6531 21.9757 22.8401 22.9520 23.8548 24.4939 28.4197 28.7515 34.5222 34.5512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.2399 ( 929 PWs) bands (ev): -64.1218 -64.1218 -32.5904 -32.5839 -20.5533 -20.5473 -20.4753 -20.4455 10.1847 10.4645 14.7946 15.0777 15.7355 15.9331 16.4932 16.6973 19.3518 19.7006 22.3915 22.4860 24.2008 24.6751 25.2402 25.6100 27.6991 27.9415 33.0909 33.1757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.3598 ( 930 PWs) bands (ev): -64.1101 -64.1101 -32.6209 -32.6145 -20.6999 -20.6885 -20.4514 -20.4164 10.1932 10.3612 14.1539 14.3586 15.5655 15.7828 17.4905 17.6901 19.4864 19.9032 23.1067 23.1421 25.2936 25.6826 26.3778 26.6516 27.5670 28.0739 31.2587 31.3809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.4797 ( 929 PWs) bands (ev): -64.1024 -64.1024 -32.6412 -32.6348 -20.7953 -20.7838 -20.4295 -20.3946 10.1812 10.2633 13.7388 13.8858 15.1731 15.4334 18.8168 19.0334 19.6055 20.1121 23.6346 23.7228 25.7772 25.9454 26.3078 26.8336 29.1424 29.6681 30.1255 30.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 23.3662 ev ! total energy = -212.11812083 Ry Harris-Foulkes estimate = -212.11812081 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.65576137 Ry hartree contribution = 27.31645512 Ry xc contribution = -42.86808226 Ry ewald contribution = -168.91069232 Ry smearing contrib. (-TS) = -0.00004000 Ry convergence has been achieved in 8 iterations Writing output data file OsC.save init_run : 4.58s CPU 21.94s WALL ( 1 calls) electrons : 27.39s CPU 30.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 3.30s WALL ( 1 calls) potinit : 0.43s CPU 2.24s WALL ( 1 calls) Called by electrons: c_bands : 22.17s CPU 22.50s WALL ( 8 calls) sum_band : 4.01s CPU 4.75s WALL ( 8 calls) v_of_rho : 0.31s CPU 1.26s WALL ( 9 calls) v_h : 0.07s CPU 0.09s WALL ( 9 calls) v_xc : 0.24s CPU 0.56s WALL ( 9 calls) newd : 0.50s CPU 1.52s WALL ( 9 calls) mix_rho : 0.43s CPU 1.47s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 1190 calls) cegterg : 21.26s CPU 21.27s WALL ( 560 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.39s WALL ( 560 calls) addusdens : 0.10s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 13.12s CPU 14.27s WALL ( 1713 calls) s_psi : 0.72s CPU 0.88s WALL ( 1713 calls) g_psi : 0.01s CPU 0.02s WALL ( 1083 calls) cdiaghg : 4.11s CPU 4.09s WALL ( 1643 calls) cegterg:over : 1.54s CPU 1.32s WALL ( 1083 calls) cegterg:upda : 0.02s CPU 0.11s WALL ( 1083 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 560 calls) Called by h_psi: h_psi:vloc : 11.37s CPU 11.98s WALL ( 1713 calls) h_psi:vnl : 1.75s CPU 2.27s WALL ( 1713 calls) add_vuspsi : 0.24s CPU 0.68s WALL ( 1713 calls) General routines calbec : 2.22s CPU 1.84s WALL ( 2273 calls) fft : 0.87s CPU 2.26s WALL ( 263 calls) ffts : 0.03s CPU 0.12s WALL ( 68 calls) fftw : 13.64s CPU 14.12s WALL ( 175332 calls) interpolate : 0.11s CPU 0.26s WALL ( 68 calls) Parallel routines fft_scatter : 11.08s CPU 11.06s WALL ( 175663 calls) PWSCF : 0m38.10s CPU 1m26.59s WALL This run was terminated on: 17:30:26 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=