Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:26 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 14 8 2 284 130 22 Max 15 9 3 289 141 27 Sum 673 421 121 13759 6587 1177 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.4764 a.u. unit-cell volume = 137.8719 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 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)= 5.476426 celldm(2)= 1.000000 celldm(3)= 0.969289 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 0.969289 ) 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 1.031684 ) PseudoPot. # 1 for Mo read from file: /home/autes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Mo 14.00 95.94000 Mo( 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 0.1146315), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2292631), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3438946), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4585262), wk = 0.0022222 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1154701 0.1146315), wk = 0.0133333 k( 8) = ( 0.0000000 0.1154701 0.2292631), wk = 0.0133333 k( 9) = ( 0.0000000 0.1154701 0.3438946), wk = 0.0133333 k( 10) = ( 0.0000000 0.1154701 0.4585262), wk = 0.0133333 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2309401 0.1146315), wk = 0.0133333 k( 13) = ( 0.0000000 0.2309401 0.2292631), wk = 0.0133333 k( 14) = ( 0.0000000 0.2309401 0.3438946), wk = 0.0133333 k( 15) = ( 0.0000000 0.2309401 0.4585262), wk = 0.0133333 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3464102 0.1146315), wk = 0.0133333 k( 18) = ( 0.0000000 0.3464102 0.2292631), wk = 0.0133333 k( 19) = ( 0.0000000 0.3464102 0.3438946), wk = 0.0133333 k( 20) = ( 0.0000000 0.3464102 0.4585262), wk = 0.0133333 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4618802 0.1146315), wk = 0.0133333 k( 23) = ( 0.0000000 0.4618802 0.2292631), wk = 0.0133333 k( 24) = ( 0.0000000 0.4618802 0.3438946), wk = 0.0133333 k( 25) = ( 0.0000000 0.4618802 0.4585262), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5773503 0.1146315), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5773503 0.2292631), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5773503 0.3438946), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5773503 0.4585262), wk = 0.0066667 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1732051 0.1146315), wk = 0.0133333 k( 33) = ( 0.1000000 0.1732051 0.2292631), wk = 0.0133333 k( 34) = ( 0.1000000 0.1732051 0.3438946), wk = 0.0133333 k( 35) = ( 0.1000000 0.1732051 0.4585262), wk = 0.0133333 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2886751 0.1146315), wk = 0.0266667 k( 38) = ( 0.1000000 0.2886751 0.2292631), wk = 0.0266667 k( 39) = ( 0.1000000 0.2886751 0.3438946), wk = 0.0266667 k( 40) = ( 0.1000000 0.2886751 0.4585262), wk = 0.0266667 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.4041452 0.1146315), wk = 0.0266667 k( 43) = ( 0.1000000 0.4041452 0.2292631), wk = 0.0266667 k( 44) = ( 0.1000000 0.4041452 0.3438946), wk = 0.0266667 k( 45) = ( 0.1000000 0.4041452 0.4585262), wk = 0.0266667 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.5196152 0.1146315), wk = 0.0266667 k( 48) = ( 0.1000000 0.5196152 0.2292631), wk = 0.0266667 k( 49) = ( 0.1000000 0.5196152 0.3438946), wk = 0.0266667 k( 50) = ( 0.1000000 0.5196152 0.4585262), wk = 0.0266667 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.3464102 0.1146315), wk = 0.0133333 k( 53) = ( 0.2000000 0.3464102 0.2292631), wk = 0.0133333 k( 54) = ( 0.2000000 0.3464102 0.3438946), wk = 0.0133333 k( 55) = ( 0.2000000 0.3464102 0.4585262), wk = 0.0133333 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.4618802 0.1146315), wk = 0.0266667 k( 58) = ( 0.2000000 0.4618802 0.2292631), wk = 0.0266667 k( 59) = ( 0.2000000 0.4618802 0.3438946), wk = 0.0266667 k( 60) = ( 0.2000000 0.4618802 0.4585262), wk = 0.0266667 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.5773503 0.1146315), wk = 0.0133333 k( 63) = ( 0.2000000 0.5773503 0.2292631), wk = 0.0133333 k( 64) = ( 0.2000000 0.5773503 0.3438946), wk = 0.0133333 k( 65) = ( 0.2000000 0.5773503 0.4585262), wk = 0.0133333 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.5196152 0.1146315), wk = 0.0133333 k( 68) = ( 0.3000000 0.5196152 0.2292631), wk = 0.0133333 k( 69) = ( 0.3000000 0.5196152 0.3438946), wk = 0.0133333 k( 70) = ( 0.3000000 0.5196152 0.4585262), 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: 13759 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 6587 G-vectors FFT dimensions: ( 25, 25, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 48, 26) NL pseudopotentials 0.02 Mb ( 24, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 288) G-vector shells 0.00 Mb ( 144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 48, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 17.99906, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 55.2 secs per-process dynamical memory: 24.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 61.9 secs total energy = -151.91130599 Ry Harris-Foulkes estimate = -152.11349197 Ry estimated scf accuracy < 0.46620226 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 2.0 total cpu time spent up to now is 65.2 secs total energy = -152.00777632 Ry Harris-Foulkes estimate = -152.01208473 Ry estimated scf accuracy < 0.01553123 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-05, avg # of iterations = 2.0 total cpu time spent up to now is 68.2 secs total energy = -152.01022906 Ry Harris-Foulkes estimate = -152.01023312 Ry estimated scf accuracy < 0.00272179 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.4 total cpu time spent up to now is 70.6 secs total energy = -152.01035843 Ry Harris-Foulkes estimate = -152.01036975 Ry estimated scf accuracy < 0.00006006 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 2.1 total cpu time spent up to now is 73.5 secs total energy = -152.01037019 Ry Harris-Foulkes estimate = -152.01037178 Ry estimated scf accuracy < 0.00001683 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.2 secs total energy = -152.01037186 Ry Harris-Foulkes estimate = -152.01037248 Ry estimated scf accuracy < 0.00000152 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-09, avg # of iterations = 1.9 total cpu time spent up to now is 78.8 secs total energy = -152.01037218 Ry Harris-Foulkes estimate = -152.01037219 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 81.7 secs total energy = -152.01037220 Ry Harris-Foulkes estimate = -152.01037220 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.95E-11, avg # of iterations = 1.0 total cpu time spent up to now is 84.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 827 PWs) bands (ev): -41.3572 -41.3572 -16.7978 -16.7978 -14.2870 -14.2870 -14.2269 -14.2269 6.3886 6.3886 15.6587 15.6587 16.3957 16.3957 16.4879 16.4879 20.2080 20.2080 22.0282 22.0282 22.1466 22.1466 25.0969 25.0969 25.1424 25.1424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1146 ( 822 PWs) bands (ev): -41.3466 -41.3466 -16.8256 -16.8256 -14.3578 -14.3578 -14.2166 -14.2166 6.6647 6.6647 15.5828 15.5828 16.5110 16.5369 16.6144 16.6144 20.1404 20.1404 21.3680 21.3680 21.3965 21.5082 25.3230 25.4077 25.4077 25.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2293 ( 828 PWs) bands (ev): -41.3203 -41.3203 -16.9050 -16.9050 -14.5216 -14.5216 -14.1912 -14.1912 7.4259 7.4259 15.0320 15.0320 16.8457 16.9052 16.9563 16.9563 20.1811 20.2003 20.2003 20.3327 20.5118 20.5118 25.2785 25.3508 25.3508 25.4025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3439 ( 828 PWs) bands (ev): -41.2900 -41.2900 -17.0104 -17.0104 -14.6814 -14.6814 -14.1618 -14.1618 8.5007 8.5007 13.8680 13.8680 17.2773 17.3687 17.3687 17.3775 19.2203 19.3478 19.3478 19.3939 21.6249 21.6249 24.6615 24.6929 24.6929 24.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 816 PWs) bands (ev): -41.2696 -41.2696 -17.0877 -17.0877 -14.7710 -14.7710 -14.1424 -14.1424 9.5491 9.5491 12.6805 12.6805 17.5904 17.5904 17.5920 17.6630 18.8129 18.9143 19.0168 19.0168 22.7517 22.7517 24.0667 24.0667 24.0884 24.1254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1155-0.0000 ( 817 PWs) bands (ev): -41.3454 -41.3454 -16.8258 -16.8258 -14.3154 -14.3154 -14.2695 -14.2695 6.6195 6.6195 15.6285 15.6285 16.2601 16.2601 16.6820 16.6820 19.3227 19.3227 22.0130 22.0130 23.0571 23.0571 24.6797 24.6797 24.9171 24.9171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 828 PWs) bands (ev): -41.3354 -41.3354 -16.8521 -16.8520 -14.3755 -14.3753 -14.2703 -14.2702 6.8804 6.8819 15.6396 15.6445 16.2903 16.3046 16.7806 16.7927 19.1005 19.1232 21.2876 21.3401 22.4530 22.4866 25.0532 25.1151 25.2911 25.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 828 PWs) bands (ev): -41.3090 -41.3090 -16.9266 -16.9265 -14.5372 -14.5370 -14.2465 -14.2465 7.5945 7.5973 15.1416 15.1444 16.5361 16.5728 17.0377 17.0651 18.9949 19.0493 20.1455 20.2164 21.7737 21.7863 25.1725 25.2259 25.4692 25.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 815 PWs) bands (ev): -41.2783 -41.2783 -17.0260 -17.0259 -14.6980 -14.6978 -14.2162 -14.2162 8.5795 8.5827 13.9852 13.9874 17.0118 17.0676 17.2807 17.3202 18.8642 18.9581 19.3880 19.4524 22.0945 22.1110 24.6362 24.6601 25.0257 25.0722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 819 PWs) bands (ev): -41.2587 -41.2587 -17.0996 -17.0996 -14.7890 -14.7889 -14.1962 -14.1962 9.4858 9.4877 12.9144 12.9157 17.3325 17.3472 17.4236 17.4704 18.5910 18.6549 19.2028 19.2273 22.9989 23.0208 24.0553 24.0617 24.5313 24.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2309-0.0000 ( 827 PWs) bands (ev): -41.3157 -41.3157 -16.9047 -16.9047 -14.4737 -14.4737 -14.2874 -14.2874 7.2480 7.2480 14.9788 14.9788 16.4863 16.4863 17.3332 17.3332 18.0950 18.0950 21.8317 21.8317 23.7674 23.7674 24.3970 24.3970 24.4736 24.4736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 818 PWs) bands (ev): -41.3051 -41.3051 -16.9261 -16.9258 -14.4888 -14.4882 -14.3324 -14.3323 7.4621 7.4684 15.0894 15.1037 16.3852 16.4059 17.3340 17.3519 17.8963 17.9350 21.1239 21.1797 23.4098 23.4247 24.7697 24.7866 25.0309 25.0855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 817 PWs) bands (ev): -41.2790 -41.2790 -16.9880 -16.9876 -14.5972 -14.5962 -14.3620 -14.3617 8.0303 8.0410 15.0225 15.0247 16.0866 16.1505 17.2622 17.2938 18.0790 18.1498 20.2444 20.3101 22.7207 22.7641 25.1637 25.1644 25.7194 25.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 820 PWs) bands (ev): -41.2493 -41.2493 -17.0726 -17.0722 -14.7495 -14.7488 -14.3416 -14.3415 8.7464 8.7575 14.1648 14.1688 16.4655 16.5462 16.9968 17.0223 18.3460 18.4406 19.9392 19.9874 22.6480 22.7261 24.8598 24.9043 25.7922 25.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 820 PWs) bands (ev): -41.2297 -41.2297 -17.1360 -17.1358 -14.8407 -14.8404 -14.3225 -14.3224 9.3010 9.3061 13.4629 13.4637 16.7364 16.7449 16.9765 17.0324 18.1905 18.2538 20.0012 20.0184 23.3575 23.4469 24.2651 24.3427 25.5906 25.6064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 821 PWs) bands (ev): -41.2779 -41.2779 -17.0120 -17.0120 -14.6639 -14.6639 -14.2942 -14.2942 8.0944 8.0944 14.1776 14.1776 16.7334 16.7334 17.1149 17.1149 18.2384 18.2384 21.6162 21.6162 23.2049 23.2049 23.8675 23.8675 25.5053 25.5053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 821 PWs) bands (ev): -41.2679 -41.2679 -17.0281 -17.0276 -14.6694 -14.6686 -14.3485 -14.3485 8.2316 8.2464 14.2239 14.2397 16.3746 16.4199 17.3961 17.4420 17.9803 17.9978 21.1820 21.2439 23.2391 23.2977 24.5997 24.6423 25.3739 25.3918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 824 PWs) bands (ev): -41.2424 -41.2424 -17.0751 -17.0744 -14.7200 -14.7183 -14.4362 -14.4358 8.5638 8.5866 14.1729 14.1802 16.1073 16.2121 17.2911 17.3172 17.9409 18.0286 20.9195 20.9759 22.8908 22.9867 25.5294 25.5995 25.7553 25.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 821 PWs) bands (ev): -41.2129 -41.2129 -17.1412 -17.1405 -14.8343 -14.8327 -14.4555 -14.4550 8.8857 8.9049 13.9246 13.9534 16.2628 16.3998 16.5656 16.5799 18.3954 18.5024 21.0304 21.0653 22.8112 22.9270 25.5075 25.6105 26.4794 26.5188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 823 PWs) bands (ev): -41.1938 -41.1938 -17.1921 -17.1918 -14.9171 -14.9165 -14.4463 -14.4462 9.0556 9.0627 13.8080 13.8241 16.1304 16.1346 16.4861 16.5566 18.4820 18.5372 21.2024 21.2147 23.6018 23.7104 24.9058 25.0128 26.7384 26.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 820 PWs) bands (ev): -41.2474 -41.2474 -17.1071 -17.1071 -14.8053 -14.8053 -14.2966 -14.2966 8.8695 8.8695 13.6415 13.6415 16.4915 16.4915 16.5474 16.5474 19.0844 19.0844 21.4487 21.4487 23.3905 23.3905 23.5427 23.5427 26.0511 26.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 827 PWs) bands (ev): -41.2377 -41.2377 -17.1189 -17.1183 -14.8081 -14.8071 -14.3535 -14.3534 8.9236 8.9493 13.5747 13.5917 15.9146 15.9631 17.4581 17.4892 18.3632 18.3813 21.6686 21.7439 23.3283 23.4035 24.0467 24.1039 25.8524 25.9033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 820 PWs) bands (ev): -41.2122 -41.2122 -17.1542 -17.1532 -14.8377 -14.8357 -14.4615 -14.4612 9.0048 9.0395 13.4260 13.4355 15.9623 16.0751 17.1751 17.1927 18.4226 18.4885 21.9884 22.0426 22.8946 23.0071 25.4112 25.4573 25.8593 25.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 824 PWs) bands (ev): -41.1834 -41.1834 -17.2060 -17.2051 -14.9198 -14.9177 -14.5146 -14.5140 8.9566 8.9808 13.4792 13.5208 16.1556 16.2257 16.2294 16.3025 19.2080 19.2870 22.2592 22.2867 22.8778 23.0008 25.9207 26.0693 26.7388 26.7795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 822 PWs) bands (ev): -41.1643 -41.1643 -17.2469 -17.2465 -14.9898 -14.9890 -14.5194 -14.5192 8.8532 8.8611 13.7557 13.7862 15.7125 15.7150 16.0981 16.1690 19.6110 19.6448 22.4317 22.4422 23.6933 23.7888 25.5805 25.6911 27.5603 27.5748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 812 PWs) bands (ev): -41.2353 -41.2353 -17.1451 -17.1451 -14.8562 -14.8562 -14.2969 -14.2969 9.1981 9.1981 13.4668 13.4668 16.2817 16.2817 16.3400 16.3400 19.4479 19.4479 21.3861 21.3861 23.2538 23.2538 23.8950 23.8950 26.2010 26.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 820 PWs) bands (ev): -41.2258 -41.2258 -17.1554 -17.1548 -14.8583 -14.8572 -14.3544 -14.3542 9.2149 9.2466 13.3296 13.3477 15.7194 15.7741 17.4397 17.4683 18.4596 18.4766 22.0896 22.1903 23.5154 23.6070 23.6744 23.7541 26.0494 26.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 832 PWs) bands (ev): -41.2011 -41.2011 -17.1866 -17.1856 -14.8832 -14.8810 -14.4674 -14.4671 9.1807 9.2209 13.1383 13.1480 15.8816 15.9962 17.1124 17.1274 18.6842 18.7377 22.6205 22.6661 22.9571 23.0544 25.0766 25.1431 25.9555 26.0892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 828 PWs) bands (ev): -41.1722 -41.1722 -17.2330 -17.2320 -14.9551 -14.9529 -14.5309 -14.5303 8.9761 9.0018 13.2882 13.3332 16.0863 16.1027 16.1053 16.2287 19.7483 19.8093 22.8227 22.8695 22.9784 23.0296 25.9388 26.1099 26.7017 26.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3883 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4585 ( 836 PWs) bands (ev): -41.1536 -41.1536 -17.2703 -17.2699 -15.0199 -15.0190 -14.5416 -14.5414 8.7758 8.7838 13.6806 13.7154 15.5658 15.5678 15.9477 16.0180 20.3558 20.3805 23.0036 23.0128 23.6230 23.7059 25.8641 25.9736 27.8393 27.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.1732-0.0000 ( 820 PWs) bands (ev): -41.3247 -41.3247 -16.8810 -16.8774 -14.4232 -14.4180 -14.2881 -14.2879 7.0470 7.0537 15.2074 15.2255 16.3827 16.3868 17.0893 17.1236 18.4123 18.4223 21.8208 21.8580 23.9790 24.0366 24.1286 24.1537 24.5213 24.5970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 822 PWs) bands (ev): -41.3145 -41.3145 -16.9038 -16.9004 -14.4426 -14.4404 -14.3286 -14.3259 7.2784 7.2865 15.3534 15.3752 16.2661 16.2837 17.0871 17.1409 18.2318 18.2890 21.0666 21.1542 23.3663 23.4241 24.6193 24.6982 25.1573 25.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 818 PWs) bands (ev): -41.2882 -41.2882 -16.9694 -16.9663 -14.5735 -14.5714 -14.3371 -14.3308 7.8961 7.9061 15.2503 15.2604 15.9948 16.0357 17.1804 17.2310 18.3333 18.4404 20.0595 20.1830 22.6618 22.7015 24.9347 25.0202 25.7221 25.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 818 PWs) bands (ev): -41.2583 -41.2583 -17.0583 -17.0557 -14.7320 -14.7293 -14.3107 -14.3041 8.7013 8.7111 14.1703 14.1778 16.4600 16.4990 17.1943 17.2113 18.4511 18.5639 19.7073 19.8039 22.6504 22.6855 24.5563 24.6178 25.6462 25.7342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9280 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.4585 ( 822 PWs) bands (ev): -41.2388 -41.2388 -17.1249 -17.1226 -14.8242 -14.8213 -14.2905 -14.2840 9.3628 9.3676 13.3192 13.3276 16.6764 16.6821 17.3506 17.3918 18.2165 18.2882 19.7722 19.8147 23.3289 23.3668 24.0535 24.0960 25.3157 25.3754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0982 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 826 PWs) bands (ev): -41.2911 -41.2911 -16.9766 -16.9670 -14.6012 -14.5856 -14.3036 -14.3012 7.7870 7.8071 14.4760 14.4941 16.7187 16.7370 17.4491 17.4623 17.7919 17.8216 21.5100 21.5561 23.1567 23.2027 24.0872 24.1520 25.3318 25.3763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1146 ( 819 PWs) bands (ev): -41.2807 -41.2807 -16.9941 -16.9849 -14.6044 -14.5914 -14.3573 -14.3571 7.9572 7.9795 14.6190 14.6449 16.4840 16.5202 17.0861 17.1485 18.0067 18.0791 20.8776 20.9861 23.4990 23.5796 24.5167 24.5587 25.3490 25.3777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 818 PWs) bands (ev): -41.2549 -41.2549 -17.0459 -17.0376 -14.6614 -14.6587 -14.4370 -14.4276 8.3805 8.4048 14.7689 14.7920 15.7722 15.8336 17.1650 17.2209 18.0156 18.1335 20.4832 20.6054 23.2359 23.3097 24.9071 25.0061 25.9960 26.1067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 819 PWs) bands (ev): -41.2255 -41.2255 -17.1181 -17.1108 -14.7947 -14.7906 -14.4398 -14.4253 8.8525 8.8722 14.2531 14.2743 15.8186 15.8751 16.9497 16.9859 18.2293 18.3364 20.6735 20.7600 23.0636 23.1488 24.7998 24.8948 26.4598 26.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 825 PWs) bands (ev): -41.2063 -41.2063 -17.1734 -17.1668 -14.8842 -14.8787 -14.4248 -14.4096 9.1601 9.1678 13.8270 13.8507 15.7443 15.7624 17.2171 17.2762 18.0797 18.1597 20.9011 20.9566 23.6116 23.7016 24.3769 24.4650 26.4623 26.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 818 PWs) bands (ev): -41.2568 -41.2568 -17.0796 -17.0639 -14.7685 -14.7429 -14.3138 -14.3093 8.6140 8.6537 13.8774 13.8819 16.6718 16.7185 16.7396 16.7515 18.6738 18.6750 21.2103 21.2589 22.7633 22.7818 23.8338 23.8920 26.1793 26.2282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 821 PWs) bands (ev): -41.2469 -41.2469 -17.0924 -17.0772 -14.7672 -14.7438 -14.3720 -14.3691 8.7013 8.7440 13.9341 13.9575 16.0942 16.1315 17.1979 17.2519 18.3118 18.3797 21.1069 21.2238 23.2485 23.3317 24.1663 24.2577 25.9599 26.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 823 PWs) bands (ev): -41.2216 -41.2216 -17.1312 -17.1172 -14.7890 -14.7751 -14.4833 -14.4779 8.8702 8.9116 13.9229 13.9449 15.8512 15.9458 16.9477 16.9995 18.2184 18.3123 21.4991 21.6156 23.1808 23.2836 25.1137 25.1875 26.1084 26.2019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 829 PWs) bands (ev): -41.1928 -41.1928 -17.1874 -17.1750 -14.8732 -14.8711 -14.5327 -14.5162 8.9624 8.9897 13.8450 13.8856 15.5371 15.6016 16.7778 16.8496 18.6159 18.7146 22.0205 22.1095 23.0910 23.2023 25.3403 25.4670 26.9326 27.0465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 828 PWs) bands (ev): -41.1737 -41.1737 -17.2315 -17.2201 -14.9509 -14.9470 -14.5323 -14.5123 8.9642 8.9735 13.9521 13.9959 14.9854 15.0186 17.1080 17.1610 18.7134 18.7781 22.3162 22.3815 23.7309 23.8241 25.0239 25.1285 27.4469 27.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 816 PWs) bands (ev): -41.2355 -41.2355 -17.1469 -17.1275 -14.8664 -14.8349 -14.3181 -14.3126 9.1904 9.2495 13.5798 13.5922 16.3217 16.3662 16.3711 16.3826 19.3581 19.3761 21.0305 21.0795 22.8222 22.8364 23.6920 23.7709 26.5614 26.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 819 PWs) bands (ev): -41.2257 -41.2257 -17.1569 -17.1380 -14.8635 -14.8339 -14.3777 -14.3735 9.2128 9.2749 13.5289 13.5581 15.7534 15.7998 17.1966 17.2474 18.4632 18.5116 21.7639 21.8737 23.1371 23.2200 23.7653 23.8824 26.3324 26.3863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 824 PWs) bands (ev): -41.2008 -41.2008 -17.1880 -17.1706 -14.8742 -14.8530 -14.4979 -14.4954 9.1858 9.2401 13.3922 13.4127 15.8520 15.9653 16.7575 16.7957 18.6059 18.6737 22.5098 22.6179 23.0683 23.1637 24.9177 24.9661 26.1638 26.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 829 PWs) bands (ev): -41.1722 -41.1722 -17.2347 -17.2190 -14.9340 -14.9266 -14.5715 -14.5569 9.0180 9.0487 13.4609 13.5045 15.3544 15.4104 16.7422 16.8195 19.3261 19.4044 22.9474 23.0487 23.1843 23.3161 25.5993 25.7160 26.9194 27.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 835 PWs) bands (ev): -41.1536 -41.1536 -17.2723 -17.2578 -14.9969 -14.9960 -14.5838 -14.5635 8.8489 8.8587 13.8178 13.8725 14.5969 14.6403 17.0175 17.0606 19.6896 19.7539 23.3766 23.3881 23.7313 23.8535 25.5388 25.6412 27.9444 28.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9793 0.2949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 818 PWs) bands (ev): -41.2604 -41.2604 -17.0666 -17.0449 -14.7491 -14.7122 -14.3312 -14.3237 8.5284 8.5817 14.0219 14.0352 16.7451 16.8181 16.8731 16.8933 18.4165 18.4176 20.9791 21.0451 22.4530 22.4723 23.9568 24.0243 26.3772 26.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 821 PWs) bands (ev): -41.2505 -41.2505 -17.0800 -17.0590 -14.7440 -14.7097 -14.3927 -14.3870 8.6231 8.6766 14.2032 14.2372 16.1521 16.1594 16.9340 16.9864 18.3702 18.4646 20.7250 20.8747 23.2229 23.3123 24.1871 24.2927 26.1399 26.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 823 PWs) bands (ev): -41.2252 -41.2252 -17.1205 -17.1013 -14.7551 -14.7358 -14.5108 -14.5036 8.8228 8.8706 14.4960 14.5364 15.3762 15.3913 16.8804 16.9333 18.1101 18.2142 21.3233 21.4656 23.5447 23.6067 24.7923 24.8418 26.2823 26.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 828 PWs) bands (ev): -41.1963 -41.1963 -17.1788 -17.1617 -14.8414 -14.8388 -14.5583 -14.5325 8.9767 9.0075 14.2781 14.2986 15.0710 15.1031 16.8833 16.9463 18.3589 18.4517 22.0417 22.1545 23.4988 23.5416 24.7688 24.8546 27.0705 27.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 828 PWs) bands (ev): -41.1772 -41.1772 -17.2243 -17.2086 -14.9262 -14.9181 -14.5527 -14.5223 9.0343 9.0451 14.1584 14.2059 14.6235 14.6483 17.5144 17.5855 18.2636 18.3492 22.4162 22.4972 23.8469 23.8922 24.5791 24.6400 27.4750 27.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 818 PWs) bands (ev): -41.2356 -41.2356 -17.1400 -17.1082 -14.8677 -14.8133 -14.3522 -14.3402 9.2068 9.3014 13.8073 13.8153 16.2877 16.3902 16.5011 16.5300 19.2643 19.3024 20.5321 20.6059 22.0685 22.0721 23.5937 23.6789 27.1224 27.1961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 821 PWs) bands (ev): -41.2259 -41.2259 -17.1505 -17.1196 -14.8580 -14.8057 -14.4179 -14.4069 9.2189 9.3092 13.9593 13.9998 15.7464 15.7757 16.7054 16.7587 18.6570 18.7405 21.0866 21.2267 22.8284 22.9052 23.7361 23.8598 26.8294 26.8985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 823 PWs) bands (ev): -41.2008 -41.2008 -17.1826 -17.1541 -14.8453 -14.8049 -14.5542 -14.5523 9.1975 9.2680 14.0036 14.0477 15.4712 15.5241 16.4003 16.4517 18.4706 18.5475 22.2678 22.3916 23.2994 23.3429 24.7752 24.8111 26.5079 26.5448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 829 PWs) bands (ev): -41.1723 -41.1723 -17.2304 -17.2049 -14.8831 -14.8741 -14.6450 -14.6187 9.0894 9.1279 13.7647 13.7897 14.9173 14.9553 16.9858 17.0593 18.7589 18.8396 23.2349 23.2886 23.5419 23.6570 25.1625 25.2530 27.1467 27.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 826 PWs) bands (ev): -41.1533 -41.1533 -17.2686 -17.2450 -14.9519 -14.9462 -14.6547 -14.6163 8.9781 8.9911 13.6590 13.6793 14.4001 14.4701 17.8137 17.8706 18.8358 18.9094 23.5439 23.5727 24.1848 24.3176 25.0255 25.1089 28.0840 28.1831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 810 PWs) bands (ev): -41.2259 -41.2259 -17.1681 -17.1323 -14.9131 -14.8520 -14.3593 -14.3457 9.4880 9.6046 13.7902 13.8115 15.9565 16.0673 16.3758 16.4075 19.7287 19.7885 20.3625 20.4372 22.1572 22.1718 23.0580 23.1850 27.3778 27.4541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7276 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1146 ( 818 PWs) bands (ev): -41.2163 -41.2163 -17.1774 -17.1427 -14.9020 -14.8428 -14.4263 -14.4134 9.4629 9.5718 13.8950 13.9403 15.5994 15.6293 16.5342 16.5686 18.7698 18.8205 21.7518 21.8627 22.3597 22.4076 23.3971 23.5267 27.0892 27.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 828 PWs) bands (ev): -41.1917 -41.1917 -17.2067 -17.1746 -14.8828 -14.8338 -14.5702 -14.5645 9.3480 9.4287 13.7719 13.8161 15.6838 15.7610 16.0930 16.1036 18.7128 18.7736 22.6287 22.6647 23.2178 23.3350 24.5793 24.6480 26.6101 26.6654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 834 PWs) bands (ev): -41.1633 -41.1633 -17.2508 -17.2219 -14.9032 -14.8869 -14.6739 -14.6506 9.1399 9.1811 13.4936 13.5220 14.8842 14.9278 17.0816 17.1522 19.0633 19.1376 22.9742 23.0201 24.2137 24.3211 25.5028 25.5392 26.9270 27.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 832 PWs) bands (ev): -41.1444 -41.1444 -17.2864 -17.2596 -14.9602 -14.9571 -14.6926 -14.6527 8.9695 8.9835 13.3462 13.3696 14.3975 14.4747 17.9227 17.9672 19.2605 19.3329 23.3822 23.4110 24.9077 24.9961 25.3943 25.4216 28.1905 28.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5196-0.0000 ( 814 PWs) bands (ev): -41.2224 -41.2224 -17.1736 -17.1313 -14.9317 -14.8576 -14.3801 -14.3620 9.6075 9.7481 14.0125 14.0228 15.6640 15.8155 16.4169 16.4574 20.0210 20.1309 20.1341 20.2073 21.6782 21.6898 22.6681 22.8096 27.7551 27.8398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1146 ( 819 PWs) bands (ev): -41.2128 -41.2128 -17.1828 -17.1417 -14.9165 -14.8434 -14.4515 -14.4330 9.5600 9.6879 14.3210 14.3646 15.3034 15.4040 16.1692 16.2020 19.0531 19.1065 21.4630 21.5690 22.2331 22.3023 23.0452 23.1998 27.4682 27.5508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2293 ( 831 PWs) bands (ev): -41.1882 -41.1882 -17.2117 -17.1738 -14.8799 -14.8117 -14.6171 -14.5998 9.4145 9.5061 14.1233 14.2046 15.3568 15.4148 15.8687 15.9224 18.7908 18.8460 22.2860 22.3056 23.5758 23.6795 24.3485 24.4365 26.8902 26.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3439 ( 833 PWs) bands (ev): -41.1597 -41.1597 -17.2551 -17.2209 -14.8586 -14.8371 -14.7491 -14.7239 9.2098 9.2564 13.3870 13.4334 14.8679 14.9462 17.1900 17.2306 18.9094 18.9705 22.8580 22.8653 24.6110 24.6799 25.7374 25.8047 26.7877 26.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4585 ( 832 PWs) bands (ev): -41.1409 -41.1409 -17.2902 -17.2585 -14.9244 -14.9096 -14.7698 -14.7115 9.0569 9.0735 12.9457 12.9739 14.5972 14.6987 18.2827 18.3200 19.0166 19.0871 23.2819 23.2878 25.0495 25.1164 25.8165 25.9429 28.1763 28.2923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.7421 ev ! total energy = -152.01037221 Ry Harris-Foulkes estimate = -152.01037220 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.38256076 Ry hartree contribution = 19.22960435 Ry xc contribution = -24.16051497 Ry ewald contribution = -132.69686338 Ry smearing contrib. (-TS) = -0.00003745 Ry convergence has been achieved in 9 iterations Writing output data file MoC.save init_run : 4.37s CPU 23.98s WALL ( 1 calls) electrons : 26.00s CPU 29.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 3.81s WALL ( 1 calls) potinit : 0.43s CPU 2.45s WALL ( 1 calls) Called by electrons: c_bands : 20.98s CPU 21.46s WALL ( 9 calls) sum_band : 3.79s CPU 4.18s WALL ( 9 calls) v_of_rho : 0.21s CPU 1.23s WALL ( 10 calls) v_h : 0.06s CPU 0.08s WALL ( 10 calls) v_xc : 0.14s CPU 0.82s WALL ( 10 calls) newd : 0.73s CPU 1.20s WALL ( 10 calls) mix_rho : 0.21s CPU 1.44s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.22s WALL ( 1330 calls) cegterg : 20.07s CPU 20.20s WALL ( 630 calls) Called by sum_band: sum_band:bec : 0.14s CPU 0.39s WALL ( 630 calls) addusdens : 0.14s CPU 0.19s WALL ( 9 calls) Called by *egterg: h_psi : 12.50s CPU 13.95s WALL ( 1842 calls) s_psi : 0.79s CPU 0.91s WALL ( 1842 calls) g_psi : 0.00s CPU 0.01s WALL ( 1142 calls) cdiaghg : 3.59s CPU 3.67s WALL ( 1772 calls) cegterg:over : 1.61s CPU 1.28s WALL ( 1142 calls) cegterg:upda : 0.04s CPU 0.10s WALL ( 1142 calls) cegterg:last : 0.01s CPU 0.06s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 10.52s CPU 11.61s WALL ( 1842 calls) h_psi:vnl : 1.97s CPU 2.32s WALL ( 1842 calls) add_vuspsi : 0.20s CPU 0.60s WALL ( 1842 calls) General routines calbec : 2.49s CPU 2.13s WALL ( 2472 calls) fft : 0.77s CPU 2.00s WALL ( 294 calls) ffts : 0.02s CPU 0.35s WALL ( 76 calls) fftw : 12.48s CPU 13.05s WALL ( 184712 calls) interpolate : 0.08s CPU 0.43s WALL ( 76 calls) Parallel routines fft_scatter : 10.04s CPU 10.10s WALL ( 185082 calls) PWSCF : 0m35.82s CPU 1m29.63s WALL This run was terminated on: 17:30:53 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=