Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 7 2 300 115 20 Max 15 8 3 305 128 25 Sum 685 379 121 14419 5897 1057 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.5823 a.u. unit-cell volume = 147.9945 (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 = 44.0000 Ry charge density cutoff = 321.0000 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)= 5.582251 celldm(2)= 1.000000 celldm(3)= 0.982397 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 0.982397 ) 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 1.017919 ) PseudoPot. # 1 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Ta 13.00 180.94790 Ta( 1.00) N 5.00 14.00670 N( 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 0.1131021), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2262042), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3393062), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4524083), wk = 0.0022222 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1154701 0.1131021), wk = 0.0133333 k( 8) = ( 0.0000000 0.1154701 0.2262042), wk = 0.0133333 k( 9) = ( 0.0000000 0.1154701 0.3393062), wk = 0.0133333 k( 10) = ( 0.0000000 0.1154701 0.4524083), wk = 0.0133333 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2309401 0.1131021), wk = 0.0133333 k( 13) = ( 0.0000000 0.2309401 0.2262042), wk = 0.0133333 k( 14) = ( 0.0000000 0.2309401 0.3393062), wk = 0.0133333 k( 15) = ( 0.0000000 0.2309401 0.4524083), wk = 0.0133333 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3464102 0.1131021), wk = 0.0133333 k( 18) = ( 0.0000000 0.3464102 0.2262042), wk = 0.0133333 k( 19) = ( 0.0000000 0.3464102 0.3393062), wk = 0.0133333 k( 20) = ( 0.0000000 0.3464102 0.4524083), wk = 0.0133333 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4618802 0.1131021), wk = 0.0133333 k( 23) = ( 0.0000000 0.4618802 0.2262042), wk = 0.0133333 k( 24) = ( 0.0000000 0.4618802 0.3393062), wk = 0.0133333 k( 25) = ( 0.0000000 0.4618802 0.4524083), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5773503 0.1131021), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5773503 0.2262042), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5773503 0.3393062), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5773503 0.4524083), wk = 0.0066667 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1732051 0.1131021), wk = 0.0133333 k( 33) = ( 0.1000000 0.1732051 0.2262042), wk = 0.0133333 k( 34) = ( 0.1000000 0.1732051 0.3393062), wk = 0.0133333 k( 35) = ( 0.1000000 0.1732051 0.4524083), wk = 0.0133333 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2886751 0.1131021), wk = 0.0266667 k( 38) = ( 0.1000000 0.2886751 0.2262042), wk = 0.0266667 k( 39) = ( 0.1000000 0.2886751 0.3393062), wk = 0.0266667 k( 40) = ( 0.1000000 0.2886751 0.4524083), wk = 0.0266667 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.4041452 0.1131021), wk = 0.0266667 k( 43) = ( 0.1000000 0.4041452 0.2262042), wk = 0.0266667 k( 44) = ( 0.1000000 0.4041452 0.3393062), wk = 0.0266667 k( 45) = ( 0.1000000 0.4041452 0.4524083), wk = 0.0266667 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.5196152 0.1131021), wk = 0.0266667 k( 48) = ( 0.1000000 0.5196152 0.2262042), wk = 0.0266667 k( 49) = ( 0.1000000 0.5196152 0.3393062), wk = 0.0266667 k( 50) = ( 0.1000000 0.5196152 0.4524083), wk = 0.0266667 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.3464102 0.1131021), wk = 0.0133333 k( 53) = ( 0.2000000 0.3464102 0.2262042), wk = 0.0133333 k( 54) = ( 0.2000000 0.3464102 0.3393062), wk = 0.0133333 k( 55) = ( 0.2000000 0.3464102 0.4524083), wk = 0.0133333 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.4618802 0.1131021), wk = 0.0266667 k( 58) = ( 0.2000000 0.4618802 0.2262042), wk = 0.0266667 k( 59) = ( 0.2000000 0.4618802 0.3393062), wk = 0.0266667 k( 60) = ( 0.2000000 0.4618802 0.4524083), wk = 0.0266667 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.5773503 0.1131021), wk = 0.0133333 k( 63) = ( 0.2000000 0.5773503 0.2262042), wk = 0.0133333 k( 64) = ( 0.2000000 0.5773503 0.3393062), wk = 0.0133333 k( 65) = ( 0.2000000 0.5773503 0.4524083), wk = 0.0133333 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.5196152 0.1131021), wk = 0.0133333 k( 68) = ( 0.3000000 0.5196152 0.2262042), wk = 0.0133333 k( 69) = ( 0.3000000 0.5196152 0.3393062), wk = 0.0133333 k( 70) = ( 0.3000000 0.5196152 0.4524083), 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: 14419 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 5897 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 38, 26) NL pseudopotentials 0.01 Mb ( 19, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 303) G-vector shells 0.00 Mb ( 151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 38, 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) Initial potential from superposition of free atoms starting charge 17.99917, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 51.4 secs per-process dynamical memory: 24.0 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 58.2 secs total energy = -161.15651535 Ry Harris-Foulkes estimate = -161.35004262 Ry estimated scf accuracy < 0.44962504 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -161.23860320 Ry Harris-Foulkes estimate = -161.23995574 Ry estimated scf accuracy < 0.01252298 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-05, avg # of iterations = 2.3 total cpu time spent up to now is 64.3 secs total energy = -161.23895021 Ry Harris-Foulkes estimate = -161.23932930 Ry estimated scf accuracy < 0.00501179 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 2.0 total cpu time spent up to now is 67.1 secs total energy = -161.23929127 Ry Harris-Foulkes estimate = -161.23927992 Ry estimated scf accuracy < 0.00024152 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.5 total cpu time spent up to now is 69.8 secs total energy = -161.23929742 Ry Harris-Foulkes estimate = -161.23930653 Ry estimated scf accuracy < 0.00002218 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.1 total cpu time spent up to now is 72.7 secs total energy = -161.23930184 Ry Harris-Foulkes estimate = -161.23930200 Ry estimated scf accuracy < 0.00000083 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 2.1 total cpu time spent up to now is 75.4 secs total energy = -161.23930185 Ry Harris-Foulkes estimate = -161.23930196 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 78.2 secs total energy = -161.23930191 Ry Harris-Foulkes estimate = -161.23930190 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.72E-11, avg # of iterations = 2.1 total cpu time spent up to now is 80.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 737 PWs) bands (ev): -48.6129 -48.6129 -21.2621 -21.2621 -12.5096 -12.5096 -12.3178 -12.3178 2.1403 2.1403 15.2376 15.2376 15.3434 15.3434 15.6658 15.6658 16.8141 16.8141 21.8208 21.8208 23.0357 23.0357 23.4288 23.4288 23.5580 23.5580 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 0.0000 0.1131 ( 725 PWs) bands (ev): -48.6074 -48.6074 -21.2797 -21.2797 -12.5974 -12.5974 -12.3064 -12.3064 2.3866 2.3866 14.7611 14.7611 15.3102 15.3641 15.4389 15.4389 17.5632 17.5632 21.8018 22.1266 22.1266 22.2611 22.2611 22.2834 24.2830 24.4466 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 0.0000 0.2262 ( 720 PWs) bands (ev): -48.5936 -48.5936 -21.3260 -21.3260 -12.8090 -12.8090 -12.2783 -12.2783 3.0458 3.0458 13.2301 13.2301 15.5440 15.6507 15.6624 15.6624 18.9730 18.9730 20.5148 20.9344 20.9344 20.9958 23.2875 23.2875 24.2952 24.4639 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 0.0000 0.3393 ( 720 PWs) bands (ev): -48.5779 -48.5779 -21.3802 -21.3802 -13.0322 -13.0322 -12.2462 -12.2462 3.9016 3.9016 11.7139 11.7139 15.8334 15.8986 15.8986 15.9638 19.6627 20.0783 20.1654 20.1654 20.7216 20.7216 23.7092 23.7543 23.7543 24.0556 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 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4524 ( 726 PWs) bands (ev): -48.5677 -48.5677 -21.4167 -21.4167 -13.1693 -13.1693 -12.2253 -12.2253 4.5802 4.5802 10.6890 10.6890 16.0215 16.0215 16.0488 16.1131 19.4087 19.5900 19.9965 19.9965 21.8785 21.8785 23.1023 23.1023 23.2179 23.3547 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 0.4973 0.4973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 723 PWs) bands (ev): -48.6060 -48.6060 -21.2819 -21.2819 -12.5310 -12.5310 -12.3880 -12.3880 2.3387 2.3387 14.7044 14.7044 15.4375 15.4375 15.9363 15.9363 16.5401 16.5401 22.4847 22.4847 22.8192 22.8192 23.3321 23.3321 23.5869 23.5869 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 0.1131 ( 723 PWs) bands (ev): -48.6006 -48.6006 -21.2994 -21.2992 -12.6157 -12.6146 -12.3782 -12.3780 2.5643 2.5703 14.7458 14.7870 14.9352 14.9368 15.5006 15.5225 17.4046 17.4192 21.8180 22.0212 22.1031 22.2866 22.9353 22.9714 24.3538 24.4201 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 0.2262 ( 719 PWs) bands (ev): -48.5869 -48.5869 -21.3441 -21.3438 -12.8217 -12.8201 -12.3495 -12.3494 3.1688 3.1790 13.3296 13.3334 15.1419 15.2208 15.6417 15.6842 18.5576 18.6309 20.7347 20.9451 21.1519 21.2680 23.7466 23.8605 24.5820 24.6025 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 0.3393 ( 723 PWs) bands (ev): -48.5713 -48.5713 -21.3967 -21.3965 -13.0403 -13.0390 -12.3157 -12.3156 3.9397 3.9501 11.8939 11.8991 15.5129 15.5973 15.7652 15.8199 19.0472 19.2687 20.1949 20.3205 21.4629 21.4903 23.5543 23.6374 24.0901 24.2796 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 0.4524 ( 723 PWs) bands (ev): -48.5611 -48.5611 -21.4320 -21.4319 -13.1743 -13.1738 -12.2932 -12.2932 4.5332 4.5380 10.9623 10.9651 15.7687 15.7841 15.8201 15.8706 19.0029 19.1237 20.1001 20.1414 22.3997 22.4905 23.0164 23.0665 23.5708 23.6565 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 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 726 PWs) bands (ev): -48.5883 -48.5883 -21.3356 -21.3356 -12.6788 -12.6788 -12.4721 -12.4721 2.8651 2.8651 13.5909 13.5909 15.7676 15.7676 15.9457 15.9457 16.5029 16.5029 22.0029 22.0029 23.2936 23.2936 23.5472 23.5472 24.1253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1131 ( 719 PWs) bands (ev): -48.5829 -48.5829 -21.3514 -21.3509 -12.7199 -12.7150 -12.5015 -12.4999 3.0309 3.0547 13.6675 13.7108 15.0051 15.0456 15.7694 15.7931 17.1930 17.2388 21.8684 21.9237 22.1868 22.3637 23.6235 23.7847 24.5409 24.6748 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 0.2262 ( 726 PWs) bands (ev): -48.5694 -48.5694 -21.3927 -21.3918 -12.8759 -12.8692 -12.5082 -12.5063 3.4795 3.5180 13.3164 13.3393 14.3890 14.5678 15.6520 15.6893 17.9860 18.1274 21.1863 21.2795 21.7435 21.7502 23.8830 23.9409 25.0732 25.2559 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 0.3393 ( 723 PWs) bands (ev): -48.5540 -48.5540 -21.4406 -21.4398 -13.0708 -13.0657 -12.4803 -12.4792 4.0212 4.0580 12.2886 12.2956 14.7547 14.9329 15.4561 15.4901 18.2904 18.5053 20.9275 21.0234 22.0419 22.2933 23.5620 23.7462 24.8824 25.0513 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 0.4524 ( 719 PWs) bands (ev): -48.5438 -48.5438 -21.4726 -21.4723 -13.1938 -13.1919 -12.4572 -12.4568 4.4084 4.4240 11.6299 11.6300 15.1070 15.1835 15.2996 15.3175 18.2651 18.3694 21.0138 21.0555 22.6372 22.8855 23.4759 23.7044 24.5332 24.6087 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 ( 724 PWs) bands (ev): -48.5663 -48.5663 -21.4030 -21.4030 -12.9238 -12.9238 -12.4952 -12.4952 3.5412 3.5412 12.5512 12.5512 15.2649 15.2649 16.2026 16.2026 16.8177 16.8177 21.9510 21.9510 23.0527 23.0527 23.9774 23.9774 24.8467 24.8468 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 0.1131 ( 730 PWs) bands (ev): -48.5611 -48.5611 -21.4176 -21.4165 -12.9371 -12.9301 -12.5461 -12.5451 3.6174 3.6686 12.5975 12.6560 14.7996 14.8919 16.0193 16.0436 17.1824 17.2629 22.0162 22.1499 22.4834 22.7064 24.0214 24.0632 24.6725 24.8551 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 0.2262 ( 733 PWs) bands (ev): -48.5478 -48.5478 -21.4541 -21.4524 -13.0059 -12.9929 -12.6253 -12.6210 3.8441 3.9223 12.6378 12.6583 14.2324 14.5295 15.5730 15.5990 17.7873 17.9875 21.8167 22.0731 22.2822 22.4196 23.9463 24.1428 25.4360 25.6386 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 0.3393 ( 735 PWs) bands (ev): -48.5326 -48.5326 -21.4967 -21.4953 -13.1400 -13.1291 -12.6392 -12.6356 4.0914 4.1595 12.3754 12.4675 14.1647 14.5443 15.0758 15.0948 18.0956 18.3503 22.0497 22.2107 22.5385 22.6873 24.0298 24.4416 25.6769 25.8567 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 0.4524 ( 725 PWs) bands (ev): -48.5225 -48.5225 -21.5247 -21.5242 -13.2387 -13.2347 -12.6256 -12.6244 4.2520 4.2785 12.2121 12.2572 14.3400 14.5098 14.7633 14.7708 18.1694 18.2834 22.4591 22.4648 22.9639 23.1545 24.3529 24.6147 25.6037 25.6863 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 ( 728 PWs) bands (ev): -48.5485 -48.5485 -21.4587 -21.4587 -13.1177 -13.1177 -12.5054 -12.5054 4.1229 4.1229 11.8440 11.8440 14.8125 14.8125 16.4321 16.4321 16.6350 16.6350 22.8044 22.8044 22.9812 22.9812 24.5985 24.5985 24.9824 24.9824 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 0.1131 ( 732 PWs) bands (ev): -48.5433 -48.5433 -21.4719 -21.4705 -13.1226 -13.1145 -12.5589 -12.5587 4.1088 4.1890 11.8514 11.9300 14.5123 14.6531 16.1507 16.1765 17.0379 17.1506 22.5642 22.8758 23.0027 23.1623 24.2726 24.5335 24.9126 25.1110 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 0.2262 ( 732 PWs) bands (ev): -48.5301 -48.5301 -21.5047 -21.5024 -13.1516 -13.1361 -12.6648 -12.6609 4.1269 4.2419 11.9753 11.9792 14.2038 14.5742 15.4580 15.4759 17.8705 18.0974 22.0992 22.5771 23.2327 23.5036 24.3446 24.7780 25.5149 25.7821 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 0.3393 ( 727 PWs) bands (ev): -48.5150 -48.5150 -21.5428 -21.5408 -13.2300 -13.2149 -12.7212 -12.7160 4.1285 4.2208 12.0879 12.2232 13.9793 14.4699 14.7827 14.7946 18.4887 18.7430 22.3713 22.8499 23.6997 23.9158 24.6830 25.2101 26.0810 26.3224 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 0.4524 ( 736 PWs) bands (ev): -48.5052 -48.5052 -21.5684 -21.5676 -13.3006 -13.2948 -12.7259 -12.7239 4.1246 4.1587 12.3664 12.4970 13.7876 14.0583 14.3877 14.3931 18.8027 18.9034 23.2426 23.5051 24.1172 24.2039 25.1008 25.4229 26.3902 26.4977 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 0.0000 ( 732 PWs) bands (ev): -48.5416 -48.5416 -21.4802 -21.4802 -13.1896 -13.1896 -12.5086 -12.5086 4.3573 4.3573 11.5924 11.5924 14.6509 14.6509 16.3527 16.3527 16.6223 16.6223 22.7491 22.7491 23.6494 23.6494 24.8218 24.8218 25.1366 25.1366 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 0.1131 ( 730 PWs) bands (ev): -48.5364 -48.5364 -21.4928 -21.4912 -13.1923 -13.1838 -12.5621 -12.5620 4.3027 4.3966 11.5818 11.6705 14.3954 14.5585 16.1846 16.2114 16.9181 17.0474 22.8063 23.0770 23.3181 23.3286 24.6481 25.0737 25.1403 25.3380 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 0.2262 ( 724 PWs) bands (ev): -48.5233 -48.5233 -21.5240 -21.5215 -13.2112 -13.1950 -12.6726 -12.6692 4.2329 4.3633 11.7185 11.7324 14.1775 14.5727 15.4064 15.4214 17.9366 18.1666 22.1402 22.5978 23.8345 24.1670 24.8406 25.3672 25.3986 25.7752 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 0.3393 ( 730 PWs) bands (ev): -48.5083 -48.5083 -21.5608 -21.5586 -13.2722 -13.2560 -12.7420 -12.7367 4.1388 4.2402 11.9309 12.0683 13.9361 14.4426 14.6751 14.6850 18.7957 19.0313 22.4215 22.8486 24.5113 24.8138 25.0924 25.6560 26.0300 26.3723 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 0.4524 ( 742 PWs) bands (ev): -48.4987 -48.4987 -21.5853 -21.5845 -13.3312 -13.3248 -12.7548 -12.7525 4.0758 4.1126 12.3467 12.5155 13.5969 13.9060 14.2549 14.2600 19.2536 19.3387 23.4447 23.6853 24.9415 25.0521 25.4726 25.8115 26.6562 26.7863 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 0.1732-0.0000 ( 722 PWs) bands (ev): -48.5938 -48.5938 -21.3200 -21.3176 -12.6179 -12.6146 -12.4676 -12.4618 2.6886 2.7144 13.8903 13.9603 15.5726 15.7099 16.1044 16.1078 16.3504 16.3668 22.1050 22.1605 23.2298 23.3095 23.4678 23.5680 23.7247 23.7378 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 0.1131 ( 724 PWs) bands (ev): -48.5884 -48.5884 -21.3362 -21.3340 -12.6722 -12.6705 -12.4838 -12.4745 2.8807 2.9107 14.0326 14.1066 14.8926 14.9545 15.6326 15.7805 17.2411 17.3028 21.6001 21.8500 22.3257 22.4675 23.4689 23.6896 24.4176 24.6570 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 0.2262 ( 727 PWs) bands (ev): -48.5749 -48.5749 -21.3783 -21.3762 -12.8529 -12.8487 -12.4712 -12.4609 3.3827 3.4177 13.4436 13.4567 14.4684 14.5999 15.6217 15.7327 18.1425 18.3071 20.6962 21.1198 21.6668 21.8827 23.7594 24.0632 24.8673 25.1848 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 0.3393 ( 723 PWs) bands (ev): -48.5593 -48.5593 -21.4275 -21.4257 -13.0586 -13.0546 -12.4380 -12.4287 3.9982 4.0289 12.1934 12.2175 14.9144 15.0214 15.5833 15.6412 18.4605 18.7032 20.4951 20.8292 22.0849 22.1811 23.3925 23.6197 24.5949 24.9121 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 0.4524 ( 721 PWs) bands (ev): -48.5492 -48.5492 -21.4606 -21.4590 -13.1865 -13.1836 -12.4140 -12.4057 4.4479 4.4606 11.4268 11.4578 15.1474 15.1691 15.6258 15.6635 18.3980 18.5170 20.6642 20.8196 22.6593 22.8509 23.2670 23.3642 24.1872 24.4068 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 0.2887-0.0000 ( 728 PWs) bands (ev): -48.5739 -48.5739 -21.3824 -21.3763 -12.8354 -12.8135 -12.5066 -12.5061 3.2707 3.3421 12.9404 12.9843 15.4641 15.5034 15.7837 15.9851 16.9204 16.9594 21.5316 21.5386 22.7803 22.9864 23.9243 23.9740 24.9588 25.0540 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 0.1131 ( 724 PWs) bands (ev): -48.5686 -48.5686 -21.3967 -21.3908 -12.8469 -12.8311 -12.5573 -12.5506 3.3973 3.4744 13.0689 13.1445 14.7592 14.8425 15.7574 15.9601 17.3263 17.4363 21.2580 21.5429 22.6693 22.8103 23.9442 24.1115 24.7514 24.8797 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 0.2262 ( 729 PWs) bands (ev): -48.5552 -48.5552 -21.4344 -21.4290 -12.9370 -12.9299 -12.6185 -12.5993 3.7145 3.7942 13.1683 13.2366 13.9380 14.1465 15.5359 15.6478 17.9305 18.1399 20.9733 21.4182 22.4793 22.7031 23.8402 24.1268 25.2548 25.5554 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 0.3393 ( 731 PWs) bands (ev): -48.5400 -48.5400 -21.4787 -21.4739 -13.1022 -13.0941 -12.6107 -12.5892 4.0718 4.1334 12.5334 12.6042 14.0993 14.2807 15.3123 15.3536 18.1099 18.3574 21.3507 21.7613 22.6343 22.9576 23.6195 23.9875 25.3727 25.6859 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 0.4524 ( 726 PWs) bands (ev): -48.5299 -48.5299 -21.5083 -21.5040 -13.2150 -13.2087 -12.5902 -12.5701 4.3118 4.3350 12.0716 12.1639 14.2193 14.2741 15.3337 15.3895 18.0185 18.1369 21.8529 22.0890 22.8195 23.0861 24.0001 24.2201 25.1964 25.4123 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 ( 734 PWs) bands (ev): -48.5540 -48.5540 -21.4458 -21.4360 -13.0574 -13.0185 -12.5310 -12.5266 3.8823 4.0083 12.1827 12.1898 14.9679 14.9957 15.7039 15.9840 17.2535 17.3710 21.7518 21.8027 22.3513 22.5718 24.4228 24.5702 25.3555 25.5651 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 0.1131 ( 731 PWs) bands (ev): -48.5488 -48.5488 -21.4584 -21.4489 -13.0555 -13.0218 -12.5850 -12.5822 3.9292 4.0613 12.2516 12.3416 14.5324 14.6413 15.6705 15.9073 17.4891 17.6307 21.4656 21.7918 22.9611 23.1185 24.1492 24.2833 25.1864 25.4063 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 0.2262 ( 727 PWs) bands (ev): -48.5355 -48.5355 -21.4915 -21.4828 -13.0803 -13.0609 -12.6921 -12.6771 4.0337 4.1600 12.4126 12.4844 14.0203 14.2911 15.2999 15.3931 18.0014 18.2208 21.6349 22.0573 23.1738 23.4261 24.1233 24.3573 25.5395 25.8259 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 0.3393 ( 731 PWs) bands (ev): -48.5205 -48.5205 -21.5308 -21.5231 -13.1754 -13.1641 -12.7376 -12.7112 4.1262 4.2144 12.4000 12.5468 13.7073 13.9967 14.9965 15.1162 18.2934 18.5508 22.3064 22.7773 23.2853 23.5016 24.3776 24.7870 25.9603 26.2541 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 0.4524 ( 728 PWs) bands (ev): -48.5105 -48.5105 -21.5571 -21.5502 -13.2613 -13.2545 -12.7335 -12.7061 4.1796 4.2104 12.4329 12.6114 13.4246 13.5574 15.0426 15.1402 18.3627 18.4790 23.0784 23.3581 23.5265 23.7781 24.8147 25.0803 26.1322 26.3024 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 ( 730 PWs) bands (ev): -48.5416 -48.5416 -21.4851 -21.4730 -13.1900 -13.1415 -12.5435 -12.5363 4.2821 4.4496 11.7377 11.7872 14.6842 14.7128 15.5092 15.7928 17.3418 17.4714 22.0414 22.2367 22.9359 22.9609 24.1680 24.4294 25.4951 25.6980 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 0.1131 ( 729 PWs) bands (ev): -48.5364 -48.5364 -21.4968 -21.4850 -13.1837 -13.1401 -12.5973 -12.5938 4.2701 4.4426 11.7849 11.8954 14.3853 14.5311 15.5125 15.7640 17.4746 17.6200 22.1080 22.4949 23.2086 23.3835 24.1356 24.2880 25.4081 25.6012 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 0.2262 ( 727 PWs) bands (ev): -48.5233 -48.5233 -21.5272 -21.5165 -13.1869 -13.1573 -12.7139 -12.7039 4.2268 4.3832 11.9455 12.0007 14.1232 14.4716 15.0526 15.1433 18.1188 18.3273 22.2488 22.7200 23.7224 23.8573 24.4236 24.6528 25.5196 25.9554 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 0.3393 ( 730 PWs) bands (ev): -48.5084 -48.5084 -21.5635 -21.5540 -13.2412 -13.2255 -12.7886 -12.7641 4.1529 4.2553 12.1011 12.2335 13.6872 13.9521 14.8087 14.9965 18.7382 18.9692 22.6909 23.1643 24.2403 24.3257 25.0638 25.2192 26.1115 26.5426 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 0.4524 ( 739 PWs) bands (ev): -48.4986 -48.4986 -21.5882 -21.5797 -13.3040 -13.2981 -12.8008 -12.7724 4.1000 4.1345 12.4098 12.6422 13.0510 13.2591 14.8737 14.9922 19.0597 19.1534 23.4737 23.7540 24.7496 24.9057 25.5237 25.6211 26.6551 26.8429 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 0.3464-0.0000 ( 734 PWs) bands (ev): -48.5562 -48.5562 -21.4404 -21.4268 -13.0199 -12.9625 -12.5612 -12.5515 3.7964 3.9682 12.4063 12.4236 15.0406 15.0891 15.3547 15.7020 17.6634 17.7681 20.9979 21.0610 22.0126 22.2734 24.4489 24.6220 25.7462 25.9699 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 0.1131 ( 732 PWs) bands (ev): -48.5509 -48.5509 -21.4532 -21.4401 -13.0143 -12.9651 -12.6168 -12.6111 3.8568 4.0238 12.5629 12.6771 14.4003 14.4554 15.4711 15.7071 17.8611 18.0309 20.7096 21.0504 22.7870 22.9622 24.2886 24.4432 25.4521 25.6178 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 0.2262 ( 730 PWs) bands (ev): -48.5376 -48.5376 -21.4865 -21.4747 -13.0316 -13.0121 -12.7272 -12.7052 3.9952 4.1366 12.9816 13.1761 13.5302 13.5840 15.2520 15.3337 18.1755 18.4054 21.1063 21.5398 23.5006 23.5627 24.1297 24.3435 25.5169 25.7544 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 0.3393 ( 736 PWs) bands (ev): -48.5226 -48.5226 -21.5263 -21.5158 -13.1386 -13.1318 -12.7632 -12.7232 4.1285 4.2178 12.8232 12.9999 13.2862 13.4287 15.1123 15.2292 18.2421 18.4861 22.1243 22.5659 23.4346 23.6875 24.2766 24.4713 25.8555 26.1893 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 0.4524 ( 736 PWs) bands (ev): -48.5127 -48.5127 -21.5530 -21.5435 -13.2376 -13.2274 -12.7508 -12.7102 4.2088 4.2380 12.5326 12.7593 13.1925 13.2544 15.3963 15.4909 18.1171 18.2391 23.0311 23.1881 23.4583 23.6801 24.6980 24.9211 26.0169 26.2427 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 ( 736 PWs) bands (ev): -48.5417 -48.5417 -21.4872 -21.4676 -13.1653 -13.0772 -12.6077 -12.5863 4.2448 4.5138 12.0789 12.1167 14.7392 14.8036 14.8116 15.2042 18.3162 18.4677 21.1761 21.2260 21.5087 21.7289 24.0246 24.2266 26.2955 26.5599 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 0.1131 ( 733 PWs) bands (ev): -48.5365 -48.5365 -21.4987 -21.4798 -13.1514 -13.0714 -12.6662 -12.6500 4.2418 4.4921 12.2358 12.3720 14.2240 14.2629 14.9852 15.2000 18.3254 18.4939 20.9713 21.3291 22.4996 22.7759 24.0477 24.2449 26.0055 26.2159 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 0.2262 ( 729 PWs) bands (ev): -48.5233 -48.5233 -21.5289 -21.5117 -13.1319 -13.0823 -12.7899 -12.7805 4.2209 4.4113 12.5212 12.6866 13.7056 13.8199 14.7708 14.8363 18.4989 18.6880 21.7423 22.0888 23.7793 23.8703 24.3478 24.3871 25.7569 25.9332 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 0.3393 ( 733 PWs) bands (ev): -48.5084 -48.5084 -21.5649 -21.5497 -13.1739 -13.1648 -12.8730 -12.8288 4.1757 4.2802 12.4664 12.5692 13.3029 13.4645 14.9242 15.1120 18.6782 18.8878 22.9258 23.2629 23.8987 24.1075 25.0854 25.1596 26.0665 26.4394 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 0.4524 ( 734 PWs) bands (ev): -48.4986 -48.4986 -21.5892 -21.5754 -13.2528 -13.2432 -12.8752 -12.8230 4.1399 4.1706 12.3787 12.4433 12.8632 13.1701 15.4247 15.5449 18.7239 18.8321 23.5131 23.8390 24.4282 24.6371 25.5740 25.6395 26.6341 26.8393 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 ( 728 PWs) bands (ev): -48.5361 -48.5361 -21.5048 -21.4829 -13.2197 -13.1200 -12.6252 -12.5991 4.4224 4.7339 11.9742 12.0411 14.5389 14.6526 14.7044 14.9596 18.4843 18.6322 21.1543 21.3938 22.2140 22.3038 22.9361 23.2866 26.4815 26.7564 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 0.1131 ( 723 PWs) bands (ev): -48.5309 -48.5309 -21.5158 -21.4947 -13.2035 -13.1117 -12.6843 -12.6633 4.3925 4.6778 12.1254 12.2630 14.2429 14.2807 14.6891 14.8972 18.4245 18.5541 21.6568 21.9690 22.5296 22.6340 23.3110 23.6526 26.1538 26.3691 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 0.2262 ( 728 PWs) bands (ev): -48.5178 -48.5178 -21.5450 -21.5259 -13.1740 -13.1111 -12.8087 -12.8065 4.3074 4.5158 12.3313 12.4521 14.0245 14.1710 14.3784 14.4033 18.6369 18.7860 22.4423 22.7450 23.4606 23.5398 24.3247 24.4766 25.7310 25.8755 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 0.3393 ( 737 PWs) bands (ev): -48.5030 -48.5030 -21.5798 -21.5629 -13.1930 -13.1765 -12.9098 -12.8681 4.1950 4.3032 12.2411 12.3040 13.3854 13.5751 14.8578 15.0747 18.9652 19.1375 23.2976 23.7780 23.9413 24.2604 25.1553 25.4970 25.9573 26.4654 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 0.4524 ( 738 PWs) bands (ev): -48.4932 -48.4932 -21.6033 -21.5878 -13.2581 -13.2501 -12.9209 -12.8662 4.1173 4.1476 12.1173 12.1735 12.9106 13.2621 15.4347 15.5611 19.1678 19.2540 23.6988 24.0663 24.8245 24.9795 25.6594 26.1657 26.8191 27.0644 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 ( 742 PWs) bands (ev): -48.5341 -48.5341 -21.5125 -21.4868 -13.2248 -13.0978 -12.6733 -12.6320 4.4780 4.8460 12.2373 12.2633 14.0102 14.5326 14.6566 14.7206 19.4151 19.6767 20.7338 20.9379 21.2813 21.3370 22.6360 22.9012 26.9144 27.2132 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 0.1131 ( 736 PWs) bands (ev): -48.5289 -48.5289 -21.5232 -21.4985 -13.2032 -13.0827 -12.7387 -12.7005 4.4402 4.7703 12.5156 12.6267 13.7269 14.0591 14.5085 14.5531 19.1366 19.2832 21.1434 21.4492 22.0393 22.3062 22.9573 23.2465 26.5774 26.8531 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 0.2262 ( 735 PWs) bands (ev): -48.5158 -48.5158 -21.5517 -21.5293 -13.1514 -13.0550 -12.8871 -12.8643 4.3397 4.5688 12.7283 13.0131 13.5133 13.7424 14.1173 14.2621 19.0183 19.1103 22.1293 22.2843 23.5878 23.7315 23.9849 24.1590 26.0346 26.1425 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 0.3393 ( 724 PWs) bands (ev): -48.5008 -48.5008 -21.5853 -21.5655 -13.1284 -13.1204 -13.0027 -12.9469 4.2173 4.3261 12.2055 12.3429 13.2663 13.6336 14.8851 15.0168 19.1073 19.2161 23.3410 23.4603 24.1883 24.3608 25.4266 25.5273 25.9668 26.2675 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 0.4524 ( 734 PWs) bands (ev): -48.4912 -48.4912 -21.6086 -21.5905 -13.2182 -13.1979 -13.0021 -12.9262 4.1338 4.1605 11.8463 11.9106 13.0062 13.4649 15.6608 15.7641 19.2112 19.2909 23.7625 24.2189 24.5882 24.7954 25.8640 26.4254 26.8671 27.0950 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 19.9963 ev ! total energy = -161.23930191 Ry Harris-Foulkes estimate = -161.23930191 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.65106670 Ry hartree contribution = 15.42003977 Ry xc contribution = -46.67898538 Ry ewald contribution = -122.32928642 Ry smearing contrib. (-TS) = -0.00000318 Ry convergence has been achieved in 9 iterations Writing output data file TaN.save init_run : 5.43s CPU 23.76s WALL ( 1 calls) electrons : 26.69s CPU 30.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 4.16s WALL ( 1 calls) potinit : 0.44s CPU 2.38s WALL ( 1 calls) Called by electrons: c_bands : 21.66s CPU 22.39s WALL ( 9 calls) sum_band : 3.51s CPU 4.12s WALL ( 9 calls) v_of_rho : 0.23s CPU 1.08s WALL ( 10 calls) v_h : 0.01s CPU 0.05s WALL ( 10 calls) v_xc : 0.22s CPU 0.58s WALL ( 10 calls) newd : 0.49s CPU 1.08s WALL ( 10 calls) mix_rho : 0.59s CPU 1.34s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.06s WALL ( 1330 calls) cegterg : 20.80s CPU 20.87s WALL ( 630 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.41s WALL ( 630 calls) addusdens : 0.10s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 12.36s CPU 13.53s WALL ( 2038 calls) s_psi : 0.72s CPU 1.07s WALL ( 2038 calls) g_psi : 0.01s CPU 0.19s WALL ( 1338 calls) cdiaghg : 4.25s CPU 4.40s WALL ( 1968 calls) cegterg:over : 1.61s CPU 1.26s WALL ( 1338 calls) cegterg:upda : 0.05s CPU 0.09s WALL ( 1338 calls) cegterg:last : 0.00s CPU 0.05s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 10.24s CPU 11.00s WALL ( 2038 calls) h_psi:vnl : 2.12s CPU 2.51s WALL ( 2038 calls) add_vuspsi : 0.23s CPU 0.63s WALL ( 2038 calls) General routines calbec : 2.55s CPU 2.09s WALL ( 2668 calls) fft : 0.68s CPU 1.62s WALL ( 294 calls) ffts : 0.14s CPU 0.30s WALL ( 76 calls) fftw : 11.99s CPU 12.71s WALL ( 189348 calls) interpolate : 0.19s CPU 0.60s WALL ( 76 calls) Parallel routines fft_scatter : 9.65s CPU 10.43s WALL ( 189718 calls) PWSCF : 0m37.58s CPU 1m27.70s WALL This run was terminated on: 17:30:36 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=