Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29: 2 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 19 7 2 473 105 18 Max 20 8 3 482 118 23 Sum 955 367 121 22961 5345 985 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.6786 a.u. unit-cell volume = 151.4072 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 5.678627 celldm(2)= 1.000000 celldm(3)= 0.954742 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 0.954742 ) 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 1.047403 ) PseudoPot. # 1 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Pt 10.00 195.08400 Pt( 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 0.1163781), wk = 0.0022222 k( 3) = ( 0.0000000 0.0000000 0.2327563), wk = 0.0022222 k( 4) = ( 0.0000000 0.0000000 0.3491344), wk = 0.0022222 k( 5) = ( 0.0000000 0.0000000 0.4655126), wk = 0.0022222 k( 6) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0066667 k( 7) = ( 0.0000000 0.1154701 0.1163781), wk = 0.0133333 k( 8) = ( 0.0000000 0.1154701 0.2327563), wk = 0.0133333 k( 9) = ( 0.0000000 0.1154701 0.3491344), wk = 0.0133333 k( 10) = ( 0.0000000 0.1154701 0.4655126), wk = 0.0133333 k( 11) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0066667 k( 12) = ( 0.0000000 0.2309401 0.1163781), wk = 0.0133333 k( 13) = ( 0.0000000 0.2309401 0.2327563), wk = 0.0133333 k( 14) = ( 0.0000000 0.2309401 0.3491344), wk = 0.0133333 k( 15) = ( 0.0000000 0.2309401 0.4655126), wk = 0.0133333 k( 16) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0066667 k( 17) = ( 0.0000000 0.3464102 0.1163781), wk = 0.0133333 k( 18) = ( 0.0000000 0.3464102 0.2327563), wk = 0.0133333 k( 19) = ( 0.0000000 0.3464102 0.3491344), wk = 0.0133333 k( 20) = ( 0.0000000 0.3464102 0.4655126), wk = 0.0133333 k( 21) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0066667 k( 22) = ( 0.0000000 0.4618802 0.1163781), wk = 0.0133333 k( 23) = ( 0.0000000 0.4618802 0.2327563), wk = 0.0133333 k( 24) = ( 0.0000000 0.4618802 0.3491344), wk = 0.0133333 k( 25) = ( 0.0000000 0.4618802 0.4655126), wk = 0.0133333 k( 26) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 -0.5773503 0.1163781), wk = 0.0066667 k( 28) = ( 0.0000000 -0.5773503 0.2327563), wk = 0.0066667 k( 29) = ( 0.0000000 -0.5773503 0.3491344), wk = 0.0066667 k( 30) = ( 0.0000000 -0.5773503 0.4655126), wk = 0.0066667 k( 31) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0066667 k( 32) = ( 0.1000000 0.1732051 0.1163781), wk = 0.0133333 k( 33) = ( 0.1000000 0.1732051 0.2327563), wk = 0.0133333 k( 34) = ( 0.1000000 0.1732051 0.3491344), wk = 0.0133333 k( 35) = ( 0.1000000 0.1732051 0.4655126), wk = 0.0133333 k( 36) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0133333 k( 37) = ( 0.1000000 0.2886751 0.1163781), wk = 0.0266667 k( 38) = ( 0.1000000 0.2886751 0.2327563), wk = 0.0266667 k( 39) = ( 0.1000000 0.2886751 0.3491344), wk = 0.0266667 k( 40) = ( 0.1000000 0.2886751 0.4655126), wk = 0.0266667 k( 41) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0133333 k( 42) = ( 0.1000000 0.4041452 0.1163781), wk = 0.0266667 k( 43) = ( 0.1000000 0.4041452 0.2327563), wk = 0.0266667 k( 44) = ( 0.1000000 0.4041452 0.3491344), wk = 0.0266667 k( 45) = ( 0.1000000 0.4041452 0.4655126), wk = 0.0266667 k( 46) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0133333 k( 47) = ( 0.1000000 0.5196152 0.1163781), wk = 0.0266667 k( 48) = ( 0.1000000 0.5196152 0.2327563), wk = 0.0266667 k( 49) = ( 0.1000000 0.5196152 0.3491344), wk = 0.0266667 k( 50) = ( 0.1000000 0.5196152 0.4655126), wk = 0.0266667 k( 51) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0066667 k( 52) = ( 0.2000000 0.3464102 0.1163781), wk = 0.0133333 k( 53) = ( 0.2000000 0.3464102 0.2327563), wk = 0.0133333 k( 54) = ( 0.2000000 0.3464102 0.3491344), wk = 0.0133333 k( 55) = ( 0.2000000 0.3464102 0.4655126), wk = 0.0133333 k( 56) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0133333 k( 57) = ( 0.2000000 0.4618802 0.1163781), wk = 0.0266667 k( 58) = ( 0.2000000 0.4618802 0.2327563), wk = 0.0266667 k( 59) = ( 0.2000000 0.4618802 0.3491344), wk = 0.0266667 k( 60) = ( 0.2000000 0.4618802 0.4655126), wk = 0.0266667 k( 61) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0066667 k( 62) = ( 0.2000000 0.5773503 0.1163781), wk = 0.0133333 k( 63) = ( 0.2000000 0.5773503 0.2327563), wk = 0.0133333 k( 64) = ( 0.2000000 0.5773503 0.3491344), wk = 0.0133333 k( 65) = ( 0.2000000 0.5773503 0.4655126), wk = 0.0133333 k( 66) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0066667 k( 67) = ( 0.3000000 0.5196152 0.1163781), wk = 0.0133333 k( 68) = ( 0.3000000 0.5196152 0.2327563), wk = 0.0133333 k( 69) = ( 0.3000000 0.5196152 0.3491344), wk = 0.0133333 k( 70) = ( 0.3000000 0.5196152 0.4655126), 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: 22961 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 5345 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 32, 22) NL pseudopotentials 0.01 Mb ( 16, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 482) G-vector shells 0.00 Mb ( 233) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 32, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.03 Mb ( 48, 2, 22) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 13.99978, renormalised to 14.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 51.6 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 59.1 secs total energy = -77.21994859 Ry Harris-Foulkes estimate = -77.48185486 Ry estimated scf accuracy < 0.59816910 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-03, avg # of iterations = 1.7 total cpu time spent up to now is 61.6 secs total energy = -77.36303140 Ry Harris-Foulkes estimate = -77.38244347 Ry estimated scf accuracy < 0.05814425 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.9 secs total energy = -77.37237263 Ry Harris-Foulkes estimate = -77.37389923 Ry estimated scf accuracy < 0.00525652 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 3.6 total cpu time spent up to now is 67.2 secs total energy = -77.37357379 Ry Harris-Foulkes estimate = -77.37402071 Ry estimated scf accuracy < 0.00092643 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-06, avg # of iterations = 2.1 total cpu time spent up to now is 69.5 secs total energy = -77.37380126 Ry Harris-Foulkes estimate = -77.37386536 Ry estimated scf accuracy < 0.00020386 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 1.5 total cpu time spent up to now is 71.5 secs total energy = -77.37383206 Ry Harris-Foulkes estimate = -77.37383153 Ry estimated scf accuracy < 0.00000157 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.0 total cpu time spent up to now is 75.6 secs total energy = -77.37383619 Ry Harris-Foulkes estimate = -77.37383613 Ry estimated scf accuracy < 0.00000095 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.75E-09, avg # of iterations = 2.0 total cpu time spent up to now is 77.8 secs total energy = -77.37383659 Ry Harris-Foulkes estimate = -77.37383654 Ry estimated scf accuracy < 0.00000050 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 1.1 total cpu time spent up to now is 79.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 665 PWs) bands (ev): 0.8037 0.8037 9.2853 9.2853 9.7980 9.7980 10.6014 10.6014 13.1676 13.1676 13.7531 13.7531 14.9462 14.9462 18.2624 18.2624 18.4660 18.4660 20.1973 20.1973 28.4950 28.4950 occupation numbers 1.0000 1.0000 1.0000 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 0.1164 ( 665 PWs) bands (ev): 1.0405 1.0405 9.2702 9.2702 9.8195 9.9595 10.6882 10.6882 12.8446 12.8446 13.2076 13.5888 14.5142 14.5142 18.2146 18.5444 18.5444 18.5497 20.6358 20.6358 29.0046 29.0046 occupation numbers 1.0000 1.0000 1.0000 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 0.2328 ( 671 PWs) bands (ev): 1.7208 1.7208 8.9292 8.9292 9.9863 10.2930 10.8657 10.8657 12.2138 12.2138 12.3424 12.9510 14.0213 14.0213 18.2335 18.5298 18.5298 18.6613 21.5044 21.5044 29.4136 29.4138 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 677 PWs) bands (ev): 2.7492 2.7492 7.8767 7.8767 10.2255 10.7194 10.8312 10.8312 11.5686 11.9940 11.9940 12.3004 14.2401 14.2401 18.0779 18.2197 18.2197 18.4087 22.4685 22.4685 27.8659 27.8659 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 659 PWs) bands (ev): 3.8548 3.8548 6.6054 6.6054 10.4900 10.6455 10.6455 10.8051 11.3886 11.7953 12.1382 12.1382 14.7279 14.7279 17.8914 17.8914 17.9394 18.0635 23.5100 23.5100 25.9305 25.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 664 PWs) bands (ev): 1.0053 1.0053 9.2987 9.2987 9.7873 9.7873 10.6289 10.6289 12.6488 12.6488 13.4920 13.4920 15.8183 15.8183 17.6745 17.6745 18.1693 18.1693 20.8441 20.8441 27.8109 27.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1164 ( 667 PWs) bands (ev): 1.2344 1.2360 9.3186 9.3341 9.7709 9.9367 10.6867 10.7027 12.2412 12.3613 13.0403 13.2957 15.3440 15.3509 17.7592 17.9931 18.2976 18.3941 21.2267 21.2478 28.0366 28.0870 occupation numbers 1.0000 1.0000 1.0000 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 0.2328 ( 664 PWs) bands (ev): 1.8906 1.8933 9.0222 9.0284 9.9153 10.2269 10.7761 10.8519 11.6247 11.9463 12.4016 12.7201 14.6054 14.6133 17.9641 18.1976 18.4462 18.6163 22.0096 22.0303 28.5219 28.6725 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 676 PWs) bands (ev): 2.8682 2.8715 7.9822 7.9836 10.1752 10.5715 10.7158 10.8848 11.2758 11.9159 12.1030 12.2563 14.4481 14.4967 17.8975 18.0128 18.3239 18.4995 22.8733 22.8787 27.8983 28.0602 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 669 PWs) bands (ev): 3.8759 3.8779 6.8112 6.8122 10.4237 10.5482 10.5966 10.7743 11.3198 11.7010 12.1841 12.1972 14.7886 14.8201 17.6967 17.7187 18.1681 18.2454 23.7477 23.7567 26.3006 26.3541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 674 PWs) bands (ev): 1.5773 1.5773 8.9884 8.9884 9.8657 9.8657 10.9902 10.9902 11.7415 11.7415 13.3554 13.3554 16.5247 16.5247 17.1220 17.1220 17.5484 17.5484 21.8993 21.8993 27.3476 27.3476 occupation numbers 1.0000 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 0.2309 0.1164 ( 666 PWs) bands (ev): 1.7817 1.7881 9.0826 9.1245 9.7526 10.0037 10.9328 10.9461 11.3905 11.5859 12.9204 13.1578 16.2378 16.5152 17.0283 17.0863 17.7935 17.9364 22.2748 22.3399 27.1725 27.3310 occupation numbers 1.0000 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 0.2309 0.2328 ( 665 PWs) bands (ev): 2.3598 2.3708 9.0163 9.1169 9.6347 10.0830 10.7007 10.8043 11.0988 11.5607 12.4533 12.6851 15.3444 15.5707 17.4541 17.4772 18.3327 18.5240 22.9728 23.0203 27.0099 27.4000 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 672 PWs) bands (ev): 3.1776 3.1891 8.1851 8.2103 10.0016 10.3487 10.4590 10.6733 11.0416 11.6906 12.4141 12.5169 14.7698 15.0236 17.5250 17.5815 18.6545 18.8190 23.5376 23.5493 27.1508 27.8974 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 674 PWs) bands (ev): 3.9199 3.9254 7.3483 7.3552 10.1811 10.2423 10.4721 10.7081 11.1595 11.5083 12.5388 12.5741 14.8794 15.0218 17.3273 17.3903 18.7687 18.8335 23.9652 23.9998 26.8743 27.1927 occupation numbers 1.0000 1.0000 1.0000 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 ( 672 PWs) bands (ev): 2.4106 2.4106 8.3482 8.3482 10.0072 10.0072 10.9320 10.9320 11.7874 11.7874 13.2496 13.2496 15.5467 15.5467 16.6796 16.6796 18.3016 18.3016 22.6566 22.6566 27.1472 27.1472 occupation numbers 1.0000 1.0000 1.0000 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 0.1164 ( 676 PWs) bands (ev): 2.5701 2.5852 8.4213 8.4728 9.7727 10.1341 10.6921 10.9829 11.6019 11.6644 12.9216 13.1894 15.6036 15.8965 17.0964 17.1934 17.7982 17.8230 23.0964 23.2010 26.4743 26.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.2328 ( 667 PWs) bands (ev): 3.0083 3.0317 8.4267 8.5650 9.6149 10.0994 10.7131 10.7510 11.1229 11.5223 12.8795 13.0565 15.3720 15.9283 17.1207 17.4653 18.0745 18.2778 23.5781 23.6319 25.7659 26.3721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.3491 ( 668 PWs) bands (ev): 3.5593 3.5789 8.1141 8.2307 9.9347 10.1460 10.2034 10.5575 11.1674 11.7118 13.0495 13.1246 14.8348 15.3599 17.2271 17.5759 18.9245 19.0810 23.2434 23.2876 26.0929 26.8715 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 672 PWs) bands (ev): 3.9641 3.9708 7.8481 7.8947 9.8716 9.8720 10.3562 10.6276 11.3629 11.6387 13.2033 13.2361 14.8985 15.1771 17.1835 17.3846 19.4220 19.4814 23.0604 23.0740 26.5471 27.0708 occupation numbers 1.0000 1.0000 1.0000 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 ( 672 PWs) bands (ev): 3.2669 3.2669 7.7403 7.7403 9.9558 9.9558 10.4521 10.4521 12.5901 12.5901 13.1960 13.1960 15.0752 15.0752 15.8738 15.8738 19.0539 19.0539 23.0711 23.0711 26.1694 26.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1164 ( 677 PWs) bands (ev): 3.3672 3.3933 7.7669 7.8389 9.5324 9.8063 10.8155 10.9816 11.8848 12.0055 13.2411 13.5353 15.1327 15.2989 16.3385 16.5353 18.4422 18.4797 23.6132 23.7732 25.4310 25.7171 occupation numbers 1.0000 1.0000 1.0000 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 0.2328 ( 682 PWs) bands (ev): 3.6263 3.6607 7.7742 7.9374 9.5144 9.8485 10.7606 10.8677 11.6056 11.8276 13.4992 13.6268 14.9845 15.3920 17.4056 17.6045 17.8481 17.9282 23.4382 23.5997 25.2121 25.7610 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 675 PWs) bands (ev): 3.8759 3.8976 7.8064 7.9875 9.8472 9.8960 10.1264 10.4456 12.1255 12.3112 13.7125 13.7365 14.6876 15.2038 17.1801 17.6722 18.9877 19.1338 22.0329 22.2260 25.8561 26.4963 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 672 PWs) bands (ev): 3.9999 4.0057 7.9788 8.0654 9.5889 9.6185 10.2496 10.4315 12.4708 12.5404 13.8596 13.8825 14.8139 15.1153 17.2848 17.5727 19.8763 19.9290 21.1859 21.2649 25.9295 26.2017 occupation numbers 1.0000 1.0000 1.0000 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 ( 668 PWs) bands (ev): 3.6768 3.6768 7.4562 7.4562 9.8826 9.8826 10.2602 10.2602 12.9260 12.9260 13.3074 13.3074 14.9138 14.9138 15.5169 15.5169 19.3106 19.3106 23.2683 23.2683 25.5089 25.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.1164 ( 682 PWs) bands (ev): 3.7429 3.7749 7.4641 7.5447 9.4002 9.6516 10.8733 10.9918 11.9375 12.0786 13.5168 13.8363 15.0922 15.1627 15.8854 16.1700 18.6714 18.7128 23.8959 24.1770 24.7971 24.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2328 ( 674 PWs) bands (ev): 3.9017 3.9397 7.4904 7.6665 9.4514 9.7486 10.7534 10.8312 12.0057 12.0675 13.7678 13.8598 14.8563 15.0949 17.3926 17.4818 17.7802 17.9471 23.1856 23.4327 25.1714 25.6096 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 674 PWs) bands (ev): 4.0018 4.0224 7.6530 7.8547 9.7768 9.8019 10.1078 10.3768 12.8675 12.9114 13.8755 13.9314 14.6173 14.9099 17.1557 17.6436 18.9594 19.0936 21.4948 21.7303 25.7963 26.3542 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 670 PWs) bands (ev): 4.0148 4.0198 7.9666 8.0653 9.4851 9.5220 10.1809 10.3361 13.4003 13.4608 14.0588 14.0626 14.6698 14.8677 17.3405 17.6448 19.9832 19.9894 20.3330 20.3796 25.6167 25.7858 occupation numbers 1.0000 1.0000 1.0000 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 ( 669 PWs) bands (ev): 1.3892 1.3964 9.1261 9.1331 9.7977 9.8498 10.8121 10.8854 11.9467 12.0168 13.3070 13.4237 16.6879 16.7502 16.8873 17.0497 17.4680 17.8363 21.6389 21.6980 27.3941 27.4297 occupation numbers 1.0000 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 0.1164 ( 666 PWs) bands (ev): 1.6038 1.6123 9.2331 9.2583 9.7265 9.9427 10.7401 10.9222 11.5422 11.8603 12.8650 13.1987 16.1890 16.2494 17.0645 17.3856 17.7642 18.1600 22.0230 22.0792 27.4395 27.4828 occupation numbers 1.0000 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 0.2328 ( 668 PWs) bands (ev): 2.2092 2.2200 9.1272 9.1815 9.6703 9.9996 10.6540 10.9590 11.0425 11.8528 12.2161 12.7173 15.2404 15.3519 17.4512 17.7729 18.2442 18.6376 22.7310 22.7672 27.6609 27.7628 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 667 PWs) bands (ev): 3.0815 3.0927 8.1608 8.1688 10.0105 10.2531 10.5959 10.8703 10.9913 11.8177 12.1893 12.4901 14.7458 14.8846 17.5083 17.7262 18.4929 18.8040 23.4052 23.4142 27.8399 28.2081 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 667 PWs) bands (ev): 3.9073 3.9149 7.1932 7.1962 10.1490 10.2881 10.5598 10.7972 11.1832 11.5637 12.3830 12.5035 14.8743 14.9588 17.3289 17.4817 18.5417 18.7339 23.9804 24.0164 26.8431 27.0076 occupation numbers 1.0000 1.0000 1.0000 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 ( 669 PWs) bands (ev): 2.0903 2.1128 8.5898 8.6233 9.9957 9.9961 11.1433 11.1903 11.3965 11.5979 13.1366 13.2854 15.7135 16.0233 16.6447 17.0547 17.9145 18.0457 22.5639 22.6590 27.2797 27.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1164 ( 670 PWs) bands (ev): 2.2722 2.2971 8.7293 8.7721 9.8587 10.1683 10.5760 10.8865 11.3848 11.7996 12.7127 13.1619 15.9562 16.3547 16.9546 17.0533 17.6383 17.8508 22.9650 23.0488 26.9687 27.1317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.2328 ( 666 PWs) bands (ev): 2.7680 2.7963 8.8677 9.0233 9.4550 9.8662 10.4849 10.6975 11.0325 11.6826 12.5572 13.0064 15.7155 16.0985 16.8449 17.2384 18.0465 18.5410 23.4834 23.5283 26.5694 26.9275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.3491 ( 669 PWs) bands (ev): 3.4248 3.4509 8.3128 8.3890 9.6734 9.8718 10.3509 10.7398 10.9537 11.6617 12.7975 13.0706 15.0210 15.3729 17.1034 17.3847 18.7560 19.1430 23.6006 23.6543 26.6527 27.3570 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 673 PWs) bands (ev): 3.9527 3.9705 7.7622 7.7925 9.6185 9.7952 10.5669 10.8893 11.0903 11.5433 12.9809 13.1809 14.9385 15.1439 17.0530 17.2363 19.1532 19.3872 23.6562 23.7742 26.8266 27.4896 occupation numbers 1.0000 1.0000 1.0000 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 ( 677 PWs) bands (ev): 2.9469 2.9944 7.9926 8.0203 9.9982 10.0777 10.6685 10.6828 12.1414 12.2362 12.9932 13.1699 14.9937 15.2581 15.7967 16.2459 18.8477 18.9906 23.1917 23.3340 26.8504 26.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1164 ( 676 PWs) bands (ev): 3.0773 3.1286 8.1012 8.1606 9.6865 9.9950 10.5760 10.8820 11.6594 12.0027 12.9278 13.4145 15.2033 15.4924 16.3094 16.6763 18.3587 18.4736 23.6489 23.7671 26.1950 26.4876 occupation numbers 1.0000 1.0000 1.0000 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 0.2328 ( 674 PWs) bands (ev): 3.4066 3.4597 8.2011 8.3649 9.4688 9.8904 10.3517 10.8598 11.1117 11.6855 13.2975 13.6695 15.3052 15.7541 16.9064 17.2922 17.9335 18.3636 23.6783 23.7801 25.6644 26.1863 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 671 PWs) bands (ev): 3.7735 3.8164 8.0945 8.2711 9.4920 9.6838 10.2610 10.6535 11.3669 11.8965 13.6195 13.8782 14.9681 15.5122 16.9188 17.4013 18.8446 19.2807 22.7100 22.8636 25.8438 26.5638 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 674 PWs) bands (ev): 4.0026 4.0325 8.0706 8.1634 9.1156 9.3313 10.7325 11.0198 11.4721 11.9630 13.7948 14.0104 14.9270 15.2733 17.0179 17.2889 19.6493 19.9165 22.1259 22.2419 25.8768 26.8057 occupation numbers 1.0000 1.0000 1.0000 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 ( 676 PWs) bands (ev): 3.6208 3.6975 7.5642 7.5685 9.8863 9.9711 10.3293 10.3631 12.6910 12.8162 13.1006 13.2090 14.6866 14.8898 15.1296 15.6470 19.3523 19.5046 23.6099 23.8260 25.8876 25.9262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1000 0.5196 0.1164 ( 677 PWs) bands (ev): 3.6994 3.7798 7.6299 7.7053 9.4481 9.6914 10.7511 10.9507 11.7836 11.9482 13.4554 13.8304 14.9303 15.0762 15.6457 16.1087 18.8098 18.9526 24.1704 24.3807 25.2211 25.4246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.2328 ( 677 PWs) bands (ev): 3.8691 3.9452 7.7095 7.8965 9.4305 9.7546 10.4543 10.6531 11.6374 11.9755 13.8461 14.1679 14.9028 15.1294 16.9960 17.1412 18.0686 18.3060 23.4036 23.6367 25.3793 25.7902 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 672 PWs) bands (ev): 3.9982 4.0541 7.8063 8.0193 9.3911 9.5339 10.3571 10.5757 12.0731 12.5621 14.1255 14.4115 14.8095 15.1990 17.0628 17.4728 18.7889 19.1900 21.7244 21.9676 25.6683 26.3026 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 665 PWs) bands (ev): 4.0400 4.0790 8.0642 8.1945 8.8333 9.0652 10.8223 11.0000 12.3003 12.8941 14.3254 14.4960 14.8489 15.4849 17.1039 17.4223 19.8412 20.1201 20.5601 20.6599 25.3442 26.1931 occupation numbers 1.0000 1.0000 1.0000 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 ( 672 PWs) bands (ev): 2.8315 2.8945 8.1153 8.1618 10.0413 10.1505 10.7990 10.8454 11.8586 12.0569 12.8381 13.0947 14.9214 15.3563 15.6596 16.3146 18.8127 19.0117 23.4464 23.6048 27.1970 27.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1164 ( 673 PWs) bands (ev): 2.9690 3.0337 8.3061 8.3506 9.8505 10.1606 10.2811 10.6543 11.5655 12.0908 12.7020 13.3803 15.2275 15.6980 16.0629 16.6355 18.3968 18.5434 23.7883 23.8690 26.8674 26.9085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2328 ( 675 PWs) bands (ev): 3.3224 3.3869 8.6927 8.7924 9.2467 9.4740 10.2086 10.7371 10.9344 11.6020 13.2774 13.7420 15.8000 15.9646 16.6100 16.7187 18.0707 18.5039 23.8036 23.8865 26.3207 26.5043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.3491 ( 669 PWs) bands (ev): 3.7364 3.7912 8.4270 8.6468 9.0819 9.3225 10.2539 10.6578 11.1430 11.7199 13.6806 13.9877 15.3721 15.7399 16.6684 16.9209 18.8090 19.3391 23.1630 23.3346 25.6471 26.4149 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 659 PWs) bands (ev): 4.0163 4.0578 8.1813 8.3008 8.8423 9.1031 10.7685 11.0820 11.3696 11.8004 13.8772 14.1040 15.0040 15.3603 16.8063 17.0003 19.5801 19.9213 22.7051 22.9863 25.1098 26.3302 occupation numbers 1.0000 1.0000 1.0000 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 ( 679 PWs) bands (ev): 3.5714 3.6919 7.7441 7.7664 9.9418 10.0801 10.4855 10.5631 12.3308 12.4268 12.8174 13.0417 14.4131 14.7318 14.8924 15.6144 19.4968 19.7390 24.3209 24.5360 26.7389 26.7472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1164 ( 672 PWs) bands (ev): 3.6496 3.7695 7.9547 7.9957 9.5587 9.8079 10.3394 10.7624 11.5569 11.9491 13.2714 13.8516 14.6277 14.9343 15.3990 15.9980 19.0389 19.2728 24.5727 24.6569 26.2518 26.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.2328 ( 672 PWs) bands (ev): 3.8311 3.9416 8.2563 8.4474 9.2041 9.5856 9.8905 10.4346 11.2443 11.7612 14.0653 14.4820 15.0285 15.1909 16.5645 16.7152 18.4398 18.5569 23.8154 23.9966 25.7280 26.0769 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 670 PWs) bands (ev): 4.0056 4.0935 8.1365 8.3784 9.0014 9.1870 10.3702 10.6991 11.4481 12.0272 14.4411 14.6060 15.3327 15.7835 16.7081 17.0503 18.6848 19.2332 22.2989 22.5505 24.8472 25.5902 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 662 PWs) bands (ev): 4.0985 4.1659 8.1035 8.2567 8.5708 8.7518 11.2298 11.5435 11.6443 12.2270 14.4246 14.5355 15.4286 16.0877 16.7036 16.9580 19.7565 20.1706 21.2417 21.4199 23.7877 24.8000 occupation numbers 1.0000 1.0000 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 0.0000 k = 0.2000 0.5774-0.0000 ( 680 PWs) bands (ev): 3.9091 4.0660 7.5956 7.5992 9.8671 9.9506 10.2909 10.4944 12.2581 12.5971 13.1202 13.3518 14.2019 14.2467 14.6347 15.2875 19.7466 20.0040 24.9301 25.2411 26.1411 26.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1164 ( 679 PWs) bands (ev): 3.9534 4.1068 7.7958 7.8590 9.4348 9.6147 10.4349 10.6616 11.6829 11.8172 13.7331 14.0482 14.4426 14.5971 15.0610 15.6312 19.2987 19.5536 25.3080 25.4111 25.4810 25.7009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2328 ( 674 PWs) bands (ev): 4.0462 4.1822 8.0363 8.2680 9.2994 9.5771 9.9615 10.0957 11.4758 11.9828 14.2205 14.4444 14.7339 15.2371 16.4242 16.6677 18.5682 18.7185 23.7198 23.9669 25.5510 25.8907 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 664 PWs) bands (ev): 4.1163 4.2211 7.9317 8.1748 9.0189 9.1705 10.5326 10.7267 11.6645 12.3534 14.3387 14.5671 15.3714 15.8290 17.1956 17.3215 18.5223 19.0153 21.8009 22.0748 24.6537 25.3309 occupation numbers 1.0000 1.0000 1.0000 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 0.4655 ( 659 PWs) bands (ev): 4.1401 4.2202 7.8956 8.0639 8.6100 8.7157 11.5596 11.7405 11.7927 12.5871 14.2969 14.4744 15.9883 16.4502 16.9883 17.0347 19.7090 20.0525 20.4505 20.5608 23.4039 24.2597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 672 PWs) bands (ev): 4.0152 4.2068 7.6751 7.6782 9.8565 9.9101 10.2798 10.6428 11.9606 12.3983 13.0889 13.4257 14.0368 14.1733 14.2371 15.1011 19.9281 20.2234 25.8247 25.9719 26.7219 26.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1164 ( 678 PWs) bands (ev): 4.0439 4.2284 8.0025 8.0164 9.4244 9.6255 10.0781 10.4329 11.6725 11.9165 13.7284 14.0622 14.1749 14.5040 14.8451 15.4018 19.5218 19.8217 25.5893 25.6319 26.3458 26.4698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.2328 ( 674 PWs) bands (ev): 4.1089 4.2704 8.4700 8.6839 9.0542 9.2710 9.5953 9.9207 11.4080 12.0053 14.2042 14.2361 14.9066 15.5269 16.1607 16.4199 18.7593 18.9680 24.0358 24.1850 25.4336 25.9084 occupation numbers 1.0000 1.0000 1.0000 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 0.3491 ( 662 PWs) bands (ev): 4.1692 4.2970 7.9501 8.1907 9.0201 9.0979 10.5588 10.7479 11.4658 12.2249 14.3313 14.4271 15.7302 16.0929 17.3009 17.6245 18.3174 18.8062 22.0549 22.2518 23.9195 24.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.4655 ( 656 PWs) bands (ev): 4.2001 4.3017 7.6257 7.8330 8.7936 8.8086 11.4703 11.8710 12.0707 12.4685 14.2313 14.4073 16.3132 16.4595 17.0120 17.5127 19.6283 20.1083 20.6221 20.7321 22.2420 23.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.9832 ev ! total energy = -77.37383695 Ry Harris-Foulkes estimate = -77.37383669 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 18.05498994 Ry hartree contribution = 5.55416382 Ry xc contribution = -28.15169395 Ry ewald contribution = -72.83125159 Ry smearing contrib. (-TS) = -0.00004518 Ry convergence has been achieved in 9 iterations Writing output data file PtC.save init_run : 2.81s CPU 22.06s WALL ( 1 calls) electrons : 24.96s CPU 28.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.21s CPU 3.75s WALL ( 1 calls) potinit : 0.43s CPU 2.20s WALL ( 1 calls) Called by electrons: c_bands : 20.42s CPU 21.24s WALL ( 9 calls) sum_band : 3.31s CPU 3.90s WALL ( 9 calls) v_of_rho : 0.29s CPU 1.46s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.28s CPU 0.83s WALL ( 10 calls) newd : 0.53s CPU 1.17s WALL ( 10 calls) mix_rho : 0.31s CPU 1.43s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 1330 calls) cegterg : 19.65s CPU 19.86s WALL ( 630 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.32s WALL ( 630 calls) addusdens : 0.17s CPU 0.22s WALL ( 9 calls) Called by *egterg: h_psi : 11.51s CPU 12.53s WALL ( 2275 calls) s_psi : 0.57s CPU 0.86s WALL ( 2275 calls) g_psi : 0.00s CPU 0.01s WALL ( 1575 calls) cdiaghg : 4.11s CPU 4.38s WALL ( 2205 calls) cegterg:over : 1.59s CPU 1.22s WALL ( 1575 calls) cegterg:upda : 0.04s CPU 0.08s WALL ( 1575 calls) cegterg:last : 0.01s CPU 0.04s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 9.66s CPU 10.37s WALL ( 2275 calls) h_psi:vnl : 1.84s CPU 2.15s WALL ( 2275 calls) add_vuspsi : 0.16s CPU 0.63s WALL ( 2275 calls) General routines calbec : 2.19s CPU 1.75s WALL ( 2905 calls) fft : 0.67s CPU 2.39s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 11.29s CPU 11.87s WALL ( 172860 calls) interpolate : 0.11s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 9.36s CPU 9.76s WALL ( 173230 calls) PWSCF : 0m33.33s CPU 1m25.03s WALL This run was terminated on: 17:30:24 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=