Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:21 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 file Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized 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 16 9 2 344 147 22 Max 17 10 3 350 157 29 Sum 769 439 139 16629 7243 1255 bravais-lattice index = 14 lattice parameter (alat) = 5.4950 a.u. unit-cell volume = 139.4462 (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 = 53.0000 Ry charge density cutoff = 368.0000 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)= 5.495040 celldm(2)= 1.000000 celldm(3)= 0.970428 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 0.970428 ) 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 1.030473 ) PseudoPot. # 1 for Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e 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 1233 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 Ru 16.00 101.07000 Ru( 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 0.1144970), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2289940), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3434909), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4579879), wk = 0.0022222 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1154701 0.1144970), wk = 0.0133333 k( 8) = ( 0.0000000 0.1154701 0.2289940), wk = 0.0133333 k( 9) = ( 0.0000000 0.1154701 0.3434909), wk = 0.0133333 k( 10) = ( 0.0000000 0.1154701 0.4579879), wk = 0.0133333 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2309401 0.1144970), wk = 0.0133333 k( 13) = ( 0.0000000 0.2309401 0.2289940), wk = 0.0133333 k( 14) = ( 0.0000000 0.2309401 0.3434909), wk = 0.0133333 k( 15) = ( 0.0000000 0.2309401 0.4579879), wk = 0.0133333 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3464102 0.1144970), wk = 0.0133333 k( 18) = ( 0.0000000 0.3464102 0.2289940), wk = 0.0133333 k( 19) = ( 0.0000000 0.3464102 0.3434909), wk = 0.0133333 k( 20) = ( 0.0000000 0.3464102 0.4579879), wk = 0.0133333 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4618802 0.1144970), wk = 0.0133333 k( 23) = ( 0.0000000 0.4618802 0.2289940), wk = 0.0133333 k( 24) = ( 0.0000000 0.4618802 0.3434909), wk = 0.0133333 k( 25) = ( 0.0000000 0.4618802 0.4579879), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5773503 0.1144970), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5773503 0.2289940), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5773503 0.3434909), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5773503 0.4579879), wk = 0.0066667 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1732051 0.1144970), wk = 0.0133333 k( 33) = ( 0.1000000 0.1732051 0.2289940), wk = 0.0133333 k( 34) = ( 0.1000000 0.1732051 0.3434909), wk = 0.0133333 k( 35) = ( 0.1000000 0.1732051 0.4579879), wk = 0.0133333 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2886751 0.1144970), wk = 0.0266667 k( 38) = ( 0.1000000 0.2886751 0.2289940), wk = 0.0266667 k( 39) = ( 0.1000000 0.2886751 0.3434909), wk = 0.0266667 k( 40) = ( 0.1000000 0.2886751 0.4579879), wk = 0.0266667 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.4041452 0.1144970), wk = 0.0266667 k( 43) = ( 0.1000000 0.4041452 0.2289940), wk = 0.0266667 k( 44) = ( 0.1000000 0.4041452 0.3434909), wk = 0.0266667 k( 45) = ( 0.1000000 0.4041452 0.4579879), wk = 0.0266667 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.5196152 0.1144970), wk = 0.0266667 k( 48) = ( 0.1000000 0.5196152 0.2289940), wk = 0.0266667 k( 49) = ( 0.1000000 0.5196152 0.3434909), wk = 0.0266667 k( 50) = ( 0.1000000 0.5196152 0.4579879), wk = 0.0266667 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.3464102 0.1144970), wk = 0.0133333 k( 53) = ( 0.2000000 0.3464102 0.2289940), wk = 0.0133333 k( 54) = ( 0.2000000 0.3464102 0.3434909), wk = 0.0133333 k( 55) = ( 0.2000000 0.3464102 0.4579879), wk = 0.0133333 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.4618802 0.1144970), wk = 0.0266667 k( 58) = ( 0.2000000 0.4618802 0.2289940), wk = 0.0266667 k( 59) = ( 0.2000000 0.4618802 0.3434909), wk = 0.0266667 k( 60) = ( 0.2000000 0.4618802 0.4579879), wk = 0.0266667 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.5773503 0.1144970), wk = 0.0133333 k( 63) = ( 0.2000000 0.5773503 0.2289940), wk = 0.0133333 k( 64) = ( 0.2000000 0.5773503 0.3434909), wk = 0.0133333 k( 65) = ( 0.2000000 0.5773503 0.4579879), wk = 0.0133333 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.5196152 0.1144970), wk = 0.0133333 k( 68) = ( 0.3000000 0.5196152 0.2289940), wk = 0.0133333 k( 69) = ( 0.3000000 0.5196152 0.3434909), wk = 0.0133333 k( 70) = ( 0.3000000 0.5196152 0.4579879), 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: 16629 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7243 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 44, 28) NL pseudopotentials 0.02 Mb ( 22, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 346) G-vector shells 0.00 Mb ( 181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 44, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 19.99931, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 52.4 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 62.8 secs total energy = -209.40921501 Ry Harris-Foulkes estimate = -209.47026973 Ry estimated scf accuracy < 0.14399413 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 1.7 total cpu time spent up to now is 66.1 secs total energy = -209.43897907 Ry Harris-Foulkes estimate = -209.45269340 Ry estimated scf accuracy < 0.04695207 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 68.8 secs total energy = -209.44499159 Ry Harris-Foulkes estimate = -209.44540134 Ry estimated scf accuracy < 0.00300803 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.9 total cpu time spent up to now is 71.7 secs total energy = -209.44528000 Ry Harris-Foulkes estimate = -209.44527587 Ry estimated scf accuracy < 0.00023067 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 1.4 total cpu time spent up to now is 74.4 secs total energy = -209.44529993 Ry Harris-Foulkes estimate = -209.44529400 Ry estimated scf accuracy < 0.00003491 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 1.4 total cpu time spent up to now is 77.1 secs total energy = -209.44530210 Ry Harris-Foulkes estimate = -209.44530259 Ry estimated scf accuracy < 0.00000251 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 80.1 secs total energy = -209.44530249 Ry Harris-Foulkes estimate = -209.44530265 Ry estimated scf accuracy < 0.00000069 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 82.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 901 PWs) bands (ev): -53.9669 -53.9669 -26.1487 -26.1487 -22.8236 -22.8236 -22.6115 -22.6115 5.2028 5.2028 14.1966 14.1966 14.9768 14.9768 15.1394 15.1394 18.7855 18.7855 18.9445 18.9445 18.9903 18.9903 22.9671 22.9671 23.0377 23.0377 26.1999 26.1999 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 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 0.1145 ( 889 PWs) bands (ev): -53.9629 -53.9629 -26.1614 -26.1614 -22.8535 -22.8535 -22.6070 -22.6070 5.4380 5.4380 14.1331 14.1331 15.0604 15.1051 15.2425 15.2425 18.4022 18.4022 18.4838 18.6091 18.7802 18.7802 23.0287 23.1365 23.1368 23.1368 26.4435 26.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 906 PWs) bands (ev): -53.9527 -53.9527 -26.1950 -26.1950 -22.9270 -22.9270 -22.5957 -22.5957 6.1003 6.1003 13.6634 13.6634 15.3157 15.4188 15.5082 15.5082 17.6444 17.6676 17.6676 17.8480 18.6717 18.6717 22.9979 23.0895 23.0895 23.1339 27.0479 27.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 930 PWs) bands (ev): -53.9412 -53.9412 -26.2352 -26.2352 -23.0065 -23.0065 -22.5828 -22.5828 7.0557 7.0557 12.6002 12.6002 15.6254 15.7722 15.7722 15.8001 16.9326 17.1174 17.1174 17.1894 19.2018 19.2018 22.6538 22.6936 22.6936 22.7614 27.8955 27.8955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580 ( 912 PWs) bands (ev): -53.9336 -53.9336 -26.2624 -26.2624 -23.0560 -23.0560 -22.5742 -22.5742 7.9698 7.9698 11.5218 11.5218 15.8266 15.8266 15.8373 15.9514 16.6946 16.8417 16.9914 16.9914 19.8489 19.8489 22.2929 22.2929 22.3176 22.3595 28.9453 28.9453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 909 PWs) bands (ev): -53.9627 -53.9627 -26.1595 -26.1595 -22.8304 -22.8304 -22.6371 -22.6371 5.4084 5.4084 14.1886 14.1886 14.8770 14.8770 15.2724 15.2724 17.5500 17.5500 18.8191 18.8191 20.4154 20.4154 22.5432 22.5432 22.7789 22.7789 26.7739 26.7739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 902 PWs) bands (ev): -53.9587 -53.9587 -26.1720 -26.1720 -22.8602 -22.8602 -22.6325 -22.6325 5.6330 5.6339 14.1828 14.1845 14.9130 14.9509 15.3480 15.3645 17.2466 17.2920 18.3933 18.4580 20.0549 20.0719 22.6913 22.7566 22.9494 22.9913 27.0191 27.0250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1155 0.2290 ( 912 PWs) bands (ev): -53.9486 -53.9486 -26.2047 -26.2047 -22.9333 -22.9333 -22.6209 -22.6209 6.2616 6.2632 13.7658 13.7664 15.1081 15.1802 15.5363 15.5790 16.9076 17.0015 17.6374 17.7354 19.5070 19.5119 22.7924 22.8565 23.0872 23.1486 27.6087 27.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 918 PWs) bands (ev): -53.9370 -53.9370 -26.2439 -26.2439 -23.0125 -23.0125 -22.6075 -22.6075 7.1523 7.1542 12.7215 12.7223 15.4487 15.5419 15.6693 15.7385 16.7221 16.8823 17.1562 17.2338 19.5308 19.5465 22.5161 22.5515 22.8861 22.9403 28.3908 28.3937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580 ( 916 PWs) bands (ev): -53.9295 -53.9295 -26.2705 -26.2705 -23.0619 -23.0619 -22.5987 -22.5987 7.9695 7.9706 11.7321 11.7327 15.6321 15.6487 15.7258 15.8029 16.6028 16.7056 17.1050 17.1277 19.9849 19.9968 22.1652 22.1730 22.6192 22.6413 29.2913 29.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0137 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 917 PWs) bands (ev): -53.9516 -53.9516 -26.1885 -26.1885 -22.8539 -22.8539 -22.6970 -22.6970 5.9841 5.9841 13.7351 13.7351 14.9305 14.9305 15.8232 15.8232 16.4014 16.4014 18.6996 18.6996 21.6031 21.6031 21.8414 21.8414 22.1874 22.1874 27.9198 27.9198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 906 PWs) bands (ev): -53.9477 -53.9477 -26.2000 -26.2000 -22.8820 -22.8819 -22.6933 -22.6933 6.1756 6.1794 13.8402 13.8427 14.8418 14.9026 15.8065 15.8347 16.1694 16.2409 18.2863 18.3584 21.1704 21.2149 22.1176 22.1212 22.5364 22.5883 28.2036 28.2234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 919 PWs) bands (ev): -53.9376 -53.9376 -26.2306 -26.2306 -22.9527 -22.9525 -22.6825 -22.6825 6.7002 6.7068 13.7528 13.7736 14.6428 14.7458 15.6927 15.7547 16.1775 16.2985 17.7344 17.8259 20.3906 20.4537 22.4628 22.4638 23.0946 23.1558 28.7928 28.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 918 PWs) bands (ev): -53.9262 -53.9262 -26.2672 -26.2672 -23.0302 -23.0301 -22.6691 -22.6691 7.3978 7.4046 12.9367 12.9443 14.9941 15.0878 15.4083 15.4556 16.3909 16.5253 17.5986 17.6601 20.0018 20.0844 22.3558 22.3850 23.3431 23.3914 29.3746 29.3763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4580 ( 913 PWs) bands (ev): -53.9187 -53.9187 -26.2922 -26.2922 -23.0789 -23.0788 -22.6600 -22.6600 7.9649 7.9680 12.2375 12.2393 15.1600 15.1719 15.4006 15.4638 16.3739 16.4531 17.6882 17.7090 20.2201 20.2715 22.0201 22.0499 23.3536 23.3720 29.8682 29.8758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 907 PWs) bands (ev): -53.9379 -53.9379 -26.2254 -26.2254 -22.9003 -22.9003 -22.7501 -22.7501 6.8007 6.8007 12.9905 12.9905 15.0906 15.0906 15.5397 15.5397 16.6431 16.6431 18.5567 18.5567 20.8536 20.8536 21.4359 21.4359 22.9897 22.9897 28.6597 28.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 899 PWs) bands (ev): -53.9340 -53.9340 -26.2359 -26.2359 -22.9225 -22.9224 -22.7516 -22.7516 6.9365 6.9456 13.0642 13.0667 14.7967 14.8869 15.6922 15.7821 16.3682 16.4061 18.3394 18.4261 20.8450 20.9371 21.9454 21.9895 22.7399 22.7753 29.0455 29.0862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 915 PWs) bands (ev): -53.9240 -53.9240 -26.2638 -26.2638 -22.9844 -22.9842 -22.7477 -22.7477 7.2892 7.3034 13.0611 13.0890 14.5612 14.6824 15.6872 15.7353 16.1068 16.2246 18.2773 18.3527 20.4780 20.6254 22.5913 22.6902 22.9359 22.9995 29.6223 29.6530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 917 PWs) bands (ev): -53.9127 -53.9127 -26.2973 -26.2973 -23.0570 -23.0568 -22.7372 -22.7372 7.6931 7.7056 12.8065 12.8424 14.7414 14.8621 15.0374 15.0650 16.5054 16.6181 18.4166 18.4599 20.1149 20.2664 22.5283 22.6413 23.7278 23.7725 29.6190 29.6252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.4580 ( 914 PWs) bands (ev): -53.9053 -53.9053 -26.3203 -26.3203 -23.1036 -23.1035 -22.7288 -22.7288 7.9579 7.9626 12.6187 12.6349 14.6588 14.6642 14.9841 15.0448 16.6605 16.7144 18.5542 18.5689 20.3439 20.4328 22.1982 22.2731 24.1350 24.1514 29.6294 29.6426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 915 PWs) bands (ev): -53.9268 -53.9268 -26.2563 -26.2563 -22.9526 -22.9526 -22.7761 -22.7761 7.6075 7.6075 12.3631 12.3631 14.9560 14.9560 15.0254 15.0254 17.5047 17.5047 18.4441 18.4441 20.6096 20.6096 20.7906 20.7906 23.6918 23.6918 28.7942 28.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 909 PWs) bands (ev): -53.9229 -53.9229 -26.2660 -26.2660 -22.9686 -22.9683 -22.7832 -22.7832 7.6772 7.6933 12.3763 12.3803 14.4290 14.4994 15.7584 15.8108 16.6782 16.7183 18.7682 18.8715 20.5647 20.6502 21.2734 21.3392 23.3739 23.4237 29.2405 29.3176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 908 PWs) bands (ev): -53.9130 -53.9130 -26.2917 -26.2916 -23.0187 -23.0184 -22.7894 -22.7893 7.8315 7.8539 12.3513 12.3815 14.4009 14.5066 15.5766 15.6047 16.5823 16.6490 19.0688 19.1349 20.2023 20.3534 22.5644 22.6136 23.0051 23.1201 29.5543 29.6263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 907 PWs) bands (ev): -53.9018 -53.9018 -26.3227 -26.3227 -23.0839 -23.0836 -22.7846 -22.7845 7.9344 7.9508 12.4232 12.4754 14.6007 14.6959 14.7476 14.7822 17.2787 17.3391 19.2688 19.2988 19.9708 20.1325 22.7966 22.9611 23.8565 23.8994 28.8043 28.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4580 ( 915 PWs) bands (ev): -53.8944 -53.8944 -26.3441 -26.3440 -23.1276 -23.1275 -22.7781 -22.7781 7.9562 7.9617 12.6426 12.6750 14.3040 14.3061 14.6199 14.6791 17.6840 17.7076 19.3864 19.3973 20.2627 20.3557 22.5547 22.6530 24.6807 24.6958 28.4241 28.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 898 PWs) bands (ev): -53.9225 -53.9225 -26.2683 -26.2683 -22.9748 -22.9748 -22.7830 -22.7830 7.9774 7.9774 12.0978 12.0978 14.8079 14.8079 14.8600 14.8600 17.9501 17.9501 18.4022 18.4022 20.2951 20.2951 20.8088 20.8088 23.9186 23.9186 28.7686 28.7686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 906 PWs) bands (ev): -53.9187 -53.9187 -26.2777 -26.2777 -22.9887 -22.9884 -22.7922 -22.7921 8.0129 8.0331 12.0823 12.0861 14.2665 14.3353 15.7666 15.8083 16.7441 16.7818 19.1401 19.2683 20.5553 20.6352 20.8580 20.9565 23.5960 23.6544 29.1835 29.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 906 PWs) bands (ev): -53.9088 -53.9088 -26.3026 -26.3025 -23.0340 -23.0337 -22.8026 -22.8025 8.0660 8.0923 12.0587 12.0895 14.3171 14.4184 15.5189 15.5419 16.8490 16.8938 19.4893 19.5490 20.0930 20.2262 22.3179 22.3837 23.1443 23.2811 29.2872 29.3844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 908 PWs) bands (ev): -53.8976 -53.8976 -26.3327 -26.3326 -23.0957 -23.0954 -22.8006 -22.8005 8.0298 8.0474 12.2428 12.2996 14.5273 14.6046 14.6421 14.6860 17.8225 17.8573 19.6342 19.6534 19.8692 19.9805 22.8634 23.0481 23.8407 23.8824 28.3732 28.3987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4580 ( 908 PWs) bands (ev): -53.8903 -53.8903 -26.3534 -26.3533 -23.1379 -23.1378 -22.7952 -22.7952 7.9572 7.9628 12.5959 12.6342 14.1780 14.1790 14.4728 14.5325 18.4429 18.4548 19.7428 19.7436 20.0643 20.1440 22.7217 22.8279 24.8671 24.8816 27.7471 27.7478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1732-0.0000 ( 915 PWs) bands (ev): -53.9551 -53.9551 -26.1799 -26.1789 -22.8453 -22.8445 -22.6816 -22.6793 5.7977 5.8019 13.9162 13.9257 14.8777 14.8885 15.6153 15.6411 16.6835 16.7032 18.6874 18.7303 21.4803 21.5027 21.8513 21.9190 22.2893 22.3798 27.6451 27.6592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 911 PWs) bands (ev): -53.9511 -53.9511 -26.1918 -26.1908 -22.8743 -22.8735 -22.6773 -22.6750 6.0013 6.0062 14.0300 14.0351 14.8131 14.8610 15.5766 15.6388 16.4613 16.5586 18.2503 18.3569 21.0202 21.0624 22.1167 22.2125 22.6469 22.7536 27.9087 27.9246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 911 PWs) bands (ev): -53.9410 -53.9410 -26.2229 -26.2220 -22.9462 -22.9453 -22.6657 -22.6634 6.5614 6.5674 13.8820 13.8904 14.6762 14.7481 15.5869 15.6635 16.3785 16.5708 17.5873 17.7562 20.2764 20.3165 22.3989 22.4971 23.1107 23.2272 28.4799 28.4920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 915 PWs) bands (ev): -53.9295 -53.9295 -26.2603 -26.2594 -23.0246 -23.0237 -22.6520 -22.6497 7.3231 7.3290 12.9166 12.9173 15.0322 15.0788 15.5605 15.6051 16.4408 16.6224 17.4141 17.5389 19.9555 19.9962 22.2629 22.3365 23.2329 23.3312 29.1277 29.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1077 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.4580 ( 915 PWs) bands (ev): -53.9220 -53.9220 -26.2858 -26.2849 -23.0736 -23.0727 -22.6429 -22.6407 7.9680 7.9710 12.0997 12.1027 15.1423 15.1527 15.6665 15.7270 16.3673 16.4708 17.5155 17.5690 20.1769 20.2026 21.9605 22.0199 23.1446 23.2107 29.7516 29.7597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 910 PWs) bands (ev): -53.9427 -53.9427 -26.2136 -26.2110 -22.8778 -22.8768 -22.7420 -22.7370 6.4953 6.5081 13.2820 13.2963 15.0864 15.0963 15.8291 15.8465 16.2521 16.2768 18.4873 18.5418 20.9826 21.0479 21.6208 21.7170 22.6837 22.7269 28.6567 28.6846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 908 PWs) bands (ev): -53.9387 -53.9387 -26.2245 -26.2219 -22.9034 -22.9020 -22.7407 -22.7354 6.6553 6.6693 13.4190 13.4328 14.9414 15.0275 15.4481 15.5345 16.3404 16.4544 18.1424 18.2835 21.1838 21.2884 21.8595 21.9011 22.6092 22.6561 28.9696 28.9984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 911 PWs) bands (ev): -53.9287 -53.9287 -26.2532 -26.2507 -22.9705 -22.9686 -22.7326 -22.7269 7.0762 7.0914 13.5635 13.5934 14.3822 14.4739 15.4739 15.5645 16.1681 16.3575 17.9835 18.1387 20.8096 20.9140 22.0696 22.1961 23.1243 23.2649 29.4815 29.5020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 913 PWs) bands (ev): -53.9173 -53.9173 -26.2878 -26.2854 -23.0460 -23.0439 -22.7199 -22.7141 7.5944 7.6072 13.0477 13.0683 14.4596 14.5133 15.3238 15.3889 16.3059 16.4585 18.1813 18.2846 20.3145 20.4158 22.1247 22.2281 23.6815 23.8005 29.7586 29.7714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580 ( 914 PWs) bands (ev): -53.9099 -53.9099 -26.3114 -26.3091 -23.0939 -23.0917 -22.7109 -22.7051 7.9705 7.9762 12.5891 12.5989 14.3810 14.4049 15.5653 15.6290 16.2935 16.4002 18.3525 18.4203 20.3648 20.4241 21.9132 21.9898 23.9122 23.9892 29.9378 29.9574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 900 PWs) bands (ev): -53.9302 -53.9302 -26.2482 -26.2439 -22.9262 -22.9248 -22.7827 -22.7776 7.3209 7.3471 12.6507 12.6571 15.0555 15.0960 15.2234 15.2342 17.0707 17.0760 18.2930 18.3512 20.4217 20.4648 20.9797 21.0787 23.6045 23.6535 29.1042 29.1458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 906 PWs) bands (ev): -53.9263 -53.9263 -26.2582 -26.2540 -22.9441 -22.9438 -22.7881 -22.7818 7.4189 7.4468 12.7414 12.7507 14.5992 14.6685 15.5369 15.6104 16.5942 16.6989 18.4064 18.5561 20.6259 20.7246 21.3639 21.4701 23.3182 23.3632 29.4933 29.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 908 PWs) bands (ev): -53.9164 -53.9164 -26.2845 -26.2804 -23.0010 -22.9991 -22.7897 -22.7816 7.6486 7.6761 12.8063 12.8392 14.3631 14.4694 15.3209 15.4211 16.3447 16.4818 18.8188 18.9511 20.5107 20.6505 22.1924 22.2928 23.1782 23.2938 29.8310 29.8812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 912 PWs) bands (ev): -53.9052 -53.9052 -26.3163 -26.3123 -23.0710 -23.0682 -22.7813 -22.7726 7.8698 7.8893 12.7350 12.7834 14.1682 14.2316 15.1415 15.2123 16.6836 16.8035 19.1904 19.2802 20.2492 20.3970 22.3377 22.4890 23.9101 24.0437 29.3509 29.3790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580 ( 911 PWs) bands (ev): -53.8978 -53.8978 -26.3381 -26.3342 -23.1167 -23.1137 -22.7734 -22.7645 7.9864 7.9947 12.7743 12.8057 13.7169 13.7563 15.4661 15.5113 16.8327 16.9353 19.3680 19.4303 20.4092 20.5014 22.1594 22.2613 24.5339 24.6181 29.0884 29.1148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 905 PWs) bands (ev): -53.9225 -53.9225 -26.2702 -26.2648 -22.9643 -22.9604 -22.7992 -22.7951 7.9425 7.9833 12.2397 12.2465 14.8186 14.8685 14.9051 14.9141 17.7792 17.8235 18.1802 18.2323 20.1214 20.1244 20.6445 20.7366 24.0753 24.1276 29.2055 29.2582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 906 PWs) bands (ev): -53.9187 -53.9187 -26.2796 -26.2743 -22.9774 -22.9752 -22.8089 -22.8031 7.9857 8.0280 12.2756 12.2892 14.2983 14.3612 15.6006 15.6398 16.6913 16.7497 18.9923 19.1230 20.3836 20.4859 20.7797 20.9420 23.7649 23.8197 29.5845 29.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 905 PWs) bands (ev): -53.9088 -53.9088 -26.3044 -26.2992 -23.0239 -23.0229 -22.8189 -22.8102 8.0526 8.0905 12.2851 12.3209 14.3102 14.4150 15.2032 15.2519 16.7278 16.8136 19.5538 19.6635 20.1725 20.2861 22.0620 22.1198 23.3355 23.4434 29.6053 29.7014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 907 PWs) bands (ev): -53.8976 -53.8976 -26.3344 -26.3295 -23.0888 -23.0861 -22.8152 -22.8051 8.0503 8.0739 12.3816 12.4369 14.0157 14.0705 15.0786 15.1322 17.3413 17.4492 19.8380 19.9441 20.0860 20.2563 22.5948 22.7370 23.8777 24.0113 28.6160 28.6635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.2177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.4580 ( 908 PWs) bands (ev): -53.8903 -53.8903 -26.3551 -26.3503 -23.1325 -23.1292 -22.8089 -22.7984 8.0065 8.0163 12.6890 12.7385 13.3670 13.4170 15.3827 15.4166 17.6727 17.8011 19.9192 19.9812 20.4572 20.6455 22.4407 22.5544 24.8253 24.9149 27.9339 27.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6350 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 898 PWs) bands (ev): -53.9315 -53.9315 -26.2449 -26.2389 -22.9084 -22.9074 -22.7935 -22.7855 7.2166 7.2516 12.8092 12.8235 15.1139 15.1714 15.3429 15.3639 16.8250 16.8264 18.1405 18.2245 20.2861 20.3305 21.0570 21.1715 23.6413 23.7080 29.4575 29.5075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 909 PWs) bands (ev): -53.9276 -53.9276 -26.2550 -26.2491 -22.9290 -22.9279 -22.7973 -22.7875 7.3224 7.3573 12.9843 13.0018 14.7313 14.7647 15.2603 15.3279 16.6109 16.7631 18.1725 18.3746 20.6734 20.8029 21.2874 21.4368 23.3661 23.4120 29.7564 29.7874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 910 PWs) bands (ev): -53.9177 -53.9177 -26.2816 -26.2759 -22.9906 -22.9872 -22.7948 -22.7828 7.5795 7.6113 13.3015 13.3167 14.0527 14.0810 15.1893 15.2942 16.2373 16.3992 18.7655 18.9308 20.9241 20.9896 21.7632 21.8239 23.3040 23.4126 29.9908 30.0330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 907 PWs) bands (ev): -53.9064 -53.9064 -26.3136 -26.3081 -23.0635 -23.0592 -22.7836 -22.7710 7.8509 7.8733 13.0922 13.1271 13.7817 13.8259 15.2402 15.3234 16.4178 16.5524 19.2535 19.3645 20.6486 20.7176 21.8482 21.9570 23.9734 24.1244 29.7283 29.7658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580 ( 911 PWs) bands (ev): -53.8991 -53.8991 -26.3356 -26.3303 -23.1104 -23.1058 -22.7746 -22.7620 8.0148 8.0251 12.9208 12.9465 13.4214 13.4633 15.8180 15.8923 16.4332 16.5611 19.4564 19.5239 20.5309 20.6044 21.8309 21.9222 24.5099 24.6158 29.5133 29.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 913 PWs) bands (ev): -53.9226 -53.9226 -26.2705 -26.2618 -22.9389 -22.9327 -22.8298 -22.8230 7.9080 7.9721 12.5066 12.5070 14.8048 14.8804 15.0189 15.0605 17.5209 17.5838 17.8499 17.9402 19.7905 19.7945 20.5269 20.6547 24.3433 24.4231 30.0520 30.1127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1145 ( 910 PWs) bands (ev): -53.9187 -53.9187 -26.2799 -26.2713 -22.9516 -22.9494 -22.8398 -22.8291 7.9510 8.0125 12.6751 12.6919 14.3315 14.3846 15.1546 15.2329 16.7501 16.8687 18.6449 18.8202 20.1625 20.2786 20.7040 20.8895 24.0267 24.0976 30.3053 30.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 906 PWs) bands (ev): -53.9088 -53.9088 -26.3048 -26.2964 -23.0051 -23.0015 -22.8451 -22.8291 8.0348 8.0853 12.8295 12.8726 14.0601 14.1373 14.7854 14.8892 16.5540 16.6760 19.6586 19.8274 20.3001 20.3681 21.7237 21.7636 23.5806 23.6257 30.1894 30.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.3435 ( 904 PWs) bands (ev): -53.8976 -53.8976 -26.3348 -26.3268 -23.0757 -23.0700 -22.8359 -22.8183 8.0854 8.1170 12.6511 12.6973 13.6354 13.6721 15.2700 15.3399 16.7892 16.9187 20.0816 20.1281 20.6296 20.7723 22.0826 22.1968 23.9444 24.1021 29.2203 29.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4580 ( 907 PWs) bands (ev): -53.8903 -53.8903 -26.3555 -26.3478 -23.1218 -23.1156 -22.8271 -22.8091 8.0928 8.1080 12.5823 12.6211 13.1532 13.1888 16.0763 16.1230 16.9002 17.0430 19.9857 20.0197 21.1096 21.2842 21.9552 22.0623 24.7996 24.9225 28.4583 28.5344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0130 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 914 PWs) bands (ev): -53.9191 -53.9191 -26.2803 -26.2706 -22.9521 -22.9429 -22.8419 -22.8366 8.2095 8.2904 12.4107 12.4227 14.5670 14.6425 14.9066 14.9597 17.6907 17.8145 18.0061 18.0866 19.5882 19.6068 20.1896 20.3434 24.5937 24.6776 30.3759 30.4388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1145 ( 912 PWs) bands (ev): -53.9152 -53.9152 -26.2895 -26.2799 -22.9617 -22.9573 -22.8547 -22.8448 8.2215 8.2978 12.5629 12.5860 14.1741 14.2209 15.0849 15.0953 16.8286 16.8851 19.1875 19.3134 19.7807 19.8267 20.4168 20.5879 24.2824 24.3584 30.5622 30.6375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2290 ( 903 PWs) bands (ev): -53.9054 -53.9054 -26.3137 -26.3043 -23.0101 -23.0068 -22.8643 -22.8471 8.2260 8.2860 12.6043 12.6566 14.2217 14.3237 14.5279 14.5573 16.7822 16.8905 19.9045 19.9687 20.1588 20.3217 21.5648 21.6397 23.7154 23.7771 30.1825 30.3007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8369 0.0439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.3435 ( 899 PWs) bands (ev): -53.8942 -53.8942 -26.3430 -26.3340 -23.0798 -23.0737 -22.8562 -22.8366 8.1865 8.2222 12.4008 12.4519 13.6185 13.6518 15.3234 15.3726 17.0707 17.2133 19.8904 19.9602 20.9458 21.0729 22.4708 22.5101 23.7646 23.9191 28.8658 28.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9351 0.0788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4580 ( 895 PWs) bands (ev): -53.8869 -53.8869 -26.3632 -26.3544 -23.1257 -23.1189 -22.8473 -22.8273 8.1363 8.1539 12.3036 12.3455 13.1594 13.1946 16.1772 16.2050 17.2421 17.4050 19.8740 19.9138 21.6175 21.7267 22.2314 22.2620 24.8230 24.9493 27.7621 27.8597 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 0.9798 0.7211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 912 PWs) bands (ev): -53.9178 -53.9178 -26.2839 -26.2725 -22.9334 -22.9183 -22.8727 -22.8708 8.3060 8.4033 12.6088 12.6137 14.3435 14.4447 14.9441 15.0156 17.4723 17.6063 18.1313 18.2701 19.3734 19.3855 19.8649 20.0754 24.8284 24.9227 31.3365 31.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1145 ( 911 PWs) bands (ev): -53.9139 -53.9139 -26.2930 -26.2817 -22.9381 -22.9343 -22.8904 -22.8773 8.3050 8.3952 12.9033 12.9200 13.9698 14.0582 14.7366 14.7976 16.9891 17.0590 19.0896 19.2220 19.6278 19.7189 20.1498 20.3635 24.5225 24.6115 31.3104 31.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2290 ( 894 PWs) bands (ev): -53.9041 -53.9041 -26.3170 -26.3060 -22.9970 -22.9898 -22.8931 -22.8695 8.2905 8.3598 12.9509 13.0251 13.9469 14.0216 14.2602 14.3570 16.8238 16.9477 19.7140 19.7287 20.4682 20.6227 21.3279 21.4104 23.8947 23.9486 30.6718 30.7940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3435 ( 899 PWs) bands (ev): -53.8929 -53.8929 -26.3461 -26.3355 -23.0721 -23.0635 -22.8778 -22.8534 8.2526 8.2945 12.3408 12.4000 13.5757 13.6106 15.3997 15.4352 16.9282 17.0814 19.8626 19.8727 21.2738 21.3522 22.5985 22.6983 23.5871 23.7268 29.2745 29.4336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.4580 ( 900 PWs) bands (ev): -53.8856 -53.8856 -26.3661 -26.3559 -23.1199 -23.1109 -22.8665 -22.8421 8.2154 8.2375 11.9765 12.0233 13.2958 13.3359 16.5040 16.5322 17.0233 17.1965 19.8331 19.8448 21.7143 21.7950 22.5358 22.6950 24.7454 24.8821 27.8828 28.0699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.9267 ev ! total energy = -209.44530260 Ry Harris-Foulkes estimate = -209.44530258 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.26219778 Ry hartree contribution = 34.79400966 Ry xc contribution = -33.51160950 Ry ewald contribution = -167.46543122 Ry smearing contrib. (-TS) = -0.00007376 Ry convergence has been achieved in 8 iterations Writing output data file RuC.save init_run : 4.05s CPU 22.05s WALL ( 1 calls) electrons : 27.45s CPU 30.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 4.07s WALL ( 1 calls) potinit : 0.26s CPU 2.21s WALL ( 1 calls) Called by electrons: c_bands : 22.28s CPU 22.63s WALL ( 9 calls) sum_band : 3.95s CPU 4.80s WALL ( 9 calls) v_of_rho : 0.08s CPU 1.33s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.70s WALL ( 9 calls) newd : 0.74s CPU 1.05s WALL ( 9 calls) mix_rho : 0.39s CPU 1.30s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.55s WALL ( 1330 calls) cegterg : 21.30s CPU 21.30s WALL ( 630 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.46s WALL ( 630 calls) addusdens : 0.12s CPU 0.24s WALL ( 9 calls) Called by *egterg: h_psi : 13.43s CPU 14.55s WALL ( 1713 calls) s_psi : 0.76s CPU 0.95s WALL ( 1713 calls) g_psi : 0.00s CPU 0.03s WALL ( 1013 calls) cdiaghg : 3.74s CPU 3.80s WALL ( 1573 calls) cegterg:over : 1.55s CPU 1.32s WALL ( 1013 calls) cegterg:upda : 0.05s CPU 0.08s WALL ( 1013 calls) cegterg:last : 0.00s CPU 0.06s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 11.43s CPU 11.91s WALL ( 1713 calls) h_psi:vnl : 2.00s CPU 2.62s WALL ( 1713 calls) add_vuspsi : 0.22s CPU 0.72s WALL ( 1713 calls) General routines calbec : 2.48s CPU 2.22s WALL ( 2343 calls) fft : 0.78s CPU 1.51s WALL ( 273 calls) ffts : 0.09s CPU 0.14s WALL ( 72 calls) fftw : 13.41s CPU 13.84s WALL ( 191956 calls) interpolate : 0.19s CPU 0.29s WALL ( 72 calls) Parallel routines fft_scatter : 9.88s CPU 10.60s WALL ( 192301 calls) PWSCF : 0m37.35s CPU 1m31.72s WALL This run was terminated on: 17:30:48 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=