Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 32 10 704 330 62 Max 55 33 11 706 337 65 Sum 1945 1177 379 25387 12015 2259 bravais-lattice index = 14 lattice parameter (alat) = 10.3683 a.u. unit-cell volume = 351.5101 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.368312 celldm(2)= 1.000000 celldm(3)= 0.364152 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 0.364152 ) 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 2.746104 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 atomic species valence mass pseudopotential Sr 10.00 87.62000 Sr( 1.00) 24 Sym. Ops., with 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -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 = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.2288420), wk = 0.0066667 k( 3) = ( 0.0000000 0.0000000 0.4576840), wk = 0.0066667 k( 4) = ( 0.0000000 0.0000000 0.6865261), wk = 0.0066667 k( 5) = ( 0.0000000 0.0000000 0.9153681), wk = 0.0066667 k( 6) = ( 0.0000000 0.0000000 1.1442101), wk = 0.0066667 k( 7) = ( 0.0000000 0.0000000 -1.3730521), wk = 0.0033333 k( 8) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.2309401 0.2288420), wk = 0.0400000 k( 10) = ( 0.0000000 0.2309401 0.4576840), wk = 0.0400000 k( 11) = ( 0.0000000 0.2309401 0.6865261), wk = 0.0400000 k( 12) = ( 0.0000000 0.2309401 0.9153681), wk = 0.0400000 k( 13) = ( 0.0000000 0.2309401 1.1442101), wk = 0.0400000 k( 14) = ( 0.0000000 0.2309401 -1.3730521), wk = 0.0200000 k( 15) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 16) = ( 0.0000000 0.4618802 0.2288420), wk = 0.0400000 k( 17) = ( 0.0000000 0.4618802 0.4576840), wk = 0.0400000 k( 18) = ( 0.0000000 0.4618802 0.6865261), wk = 0.0400000 k( 19) = ( 0.0000000 0.4618802 0.9153681), wk = 0.0400000 k( 20) = ( 0.0000000 0.4618802 1.1442101), wk = 0.0400000 k( 21) = ( 0.0000000 0.4618802 -1.3730521), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.3464102 0.2288420), wk = 0.0400000 k( 24) = ( 0.2000000 0.3464102 0.4576840), wk = 0.0400000 k( 25) = ( 0.2000000 0.3464102 0.6865261), wk = 0.0400000 k( 26) = ( 0.2000000 0.3464102 0.9153681), wk = 0.0400000 k( 27) = ( 0.2000000 0.3464102 1.1442101), wk = 0.0400000 k( 28) = ( 0.2000000 0.3464102 -1.3730521), wk = 0.0200000 k( 29) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 30) = ( 0.2000000 0.5773503 0.2288420), wk = 0.0400000 k( 31) = ( 0.2000000 0.5773503 0.4576840), wk = 0.0400000 k( 32) = ( 0.2000000 0.5773503 0.6865261), wk = 0.0400000 k( 33) = ( 0.2000000 0.5773503 0.9153681), wk = 0.0400000 k( 34) = ( 0.2000000 0.5773503 1.1442101), wk = 0.0400000 k( 35) = ( 0.2000000 0.5773503 -1.3730521), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0066667 k( 3) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0066667 k( 4) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0066667 k( 5) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 6) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0066667 k( 7) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.2000000 0.0833333), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0400000 k( 11) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 13) = ( 0.0000000 0.2000000 0.4166667), wk = 0.0400000 k( 14) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 16) = ( 0.0000000 0.4000000 0.0833333), wk = 0.0400000 k( 17) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0400000 k( 18) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 20) = ( 0.0000000 0.4000000 0.4166667), wk = 0.0400000 k( 21) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.2000000 0.0833333), wk = 0.0400000 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0400000 k( 25) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 26) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.2000000 0.2000000 0.4166667), wk = 0.0400000 k( 28) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 29) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 30) = ( 0.2000000 0.4000000 0.0833333), wk = 0.0400000 k( 31) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0400000 k( 32) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 34) = ( 0.2000000 0.4000000 0.4166667), wk = 0.0400000 k( 35) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 25387 G-vectors FFT dimensions: ( 54, 54, 20) Smooth grid: 12015 G-vectors FFT dimensions: ( 45, 45, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 84, 18) NL pseudopotentials 0.02 Mb ( 42, 34) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 705) G-vector shells 0.00 Mb ( 307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 84, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 9.99240, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.2 secs per-process dynamical memory: 13.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 total cpu time spent up to now is 3.7 secs total energy = -69.43053933 Ry Harris-Foulkes estimate = -69.83246425 Ry estimated scf accuracy < 0.55379669 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 2.5 total cpu time spent up to now is 4.6 secs total energy = -69.56096550 Ry Harris-Foulkes estimate = -69.76154307 Ry estimated scf accuracy < 0.40978871 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-03, avg # of iterations = 1.9 total cpu time spent up to now is 5.3 secs total energy = -69.65847391 Ry Harris-Foulkes estimate = -69.66051183 Ry estimated scf accuracy < 0.00688567 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 4.2 total cpu time spent up to now is 6.3 secs total energy = -69.65880464 Ry Harris-Foulkes estimate = -69.65953859 Ry estimated scf accuracy < 0.00179953 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 2.3 total cpu time spent up to now is 7.1 secs total energy = -69.65886952 Ry Harris-Foulkes estimate = -69.65895821 Ry estimated scf accuracy < 0.00018701 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 4.1 total cpu time spent up to now is 8.1 secs total energy = -69.65890638 Ry Harris-Foulkes estimate = -69.65891019 Ry estimated scf accuracy < 0.00000584 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 2.3 total cpu time spent up to now is 8.9 secs total energy = -69.65890823 Ry Harris-Foulkes estimate = -69.65890904 Ry estimated scf accuracy < 0.00000151 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 1.8 total cpu time spent up to now is 9.6 secs total energy = -69.65890836 Ry Harris-Foulkes estimate = -69.65890841 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-10, avg # of iterations = 2.3 total cpu time spent up to now is 10.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1507 PWs) bands (ev): -34.3348 -34.3348 -15.6186 -15.6186 -14.9234 -14.9234 -3.4018 -3.4018 1.6446 1.6446 4.9241 4.9241 4.9556 4.9556 8.1325 8.1325 9.9782 9.9782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2288 ( 1495 PWs) bands (ev): -34.1036 -34.1036 -15.4299 -15.4299 -14.7263 -14.7263 -5.3837 -5.3837 1.9860 1.9860 5.1722 5.1722 5.2040 5.2040 9.3661 9.6963 9.6963 10.1419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4577 ( 1483 PWs) bands (ev): -33.4172 -33.4172 -14.8888 -14.8888 -14.1522 -14.1522 -9.2145 -9.2145 2.8196 2.8196 5.9127 5.9127 5.9458 5.9458 10.3010 10.3010 10.5339 10.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6865 ( 1508 PWs) bands (ev): -32.3031 -32.3031 -14.2407 -14.2407 -13.2614 -13.2614 -13.0271 -13.0271 4.1335 4.1335 7.1305 7.1305 7.1663 7.1663 8.9480 8.9480 9.1617 9.1617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9154 ( 1508 PWs) bands (ev): -30.8398 -30.8398 -17.0233 -17.0233 -12.8924 -12.8924 -12.1918 -12.1918 5.9480 5.9480 6.1690 6.1690 6.2967 6.2967 8.7821 8.7821 8.8227 8.8227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.1442 ( 1520 PWs) bands (ev): -29.2791 -29.2791 -19.9182 -19.9182 -12.0085 -12.0085 -11.2274 -11.2274 3.9625 3.9625 4.0277 4.0277 8.2769 8.2769 10.6985 10.6985 10.7515 10.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.3731 ( 1508 PWs) bands (ev): -28.4531 -28.4531 -21.1985 -21.1985 -11.6286 -11.6286 -10.8152 -10.8152 3.1293 3.1293 3.1636 3.1636 11.0949 11.0949 11.1162 11.1162 11.9219 11.9219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 1506 PWs) bands (ev): -34.3347 -34.3347 -15.6208 -15.6208 -14.9259 -14.9259 -3.4020 -3.4020 1.9713 1.9713 4.6876 4.6876 5.1892 5.1892 7.1664 7.1664 9.2763 9.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2288 ( 1501 PWs) bands (ev): -34.1035 -34.1035 -15.4320 -15.4320 -14.7288 -14.7288 -5.3836 -5.3836 2.3185 2.3185 4.9372 4.9372 5.4359 5.4359 7.8170 7.8170 9.4708 9.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4577 ( 1488 PWs) bands (ev): -33.4171 -33.4171 -14.8907 -14.8907 -14.1546 -14.1546 -9.2146 -9.2146 3.1531 3.1531 5.6814 5.6814 6.1711 6.1711 8.6406 8.6406 9.8555 9.8555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6865 ( 1505 PWs) bands (ev): -32.3030 -32.3030 -14.2419 -14.2419 -13.2635 -13.2635 -13.0276 -13.0276 4.4540 4.4540 6.8924 6.8924 7.3664 7.3664 8.6865 8.6865 9.0044 9.0044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.9154 ( 1510 PWs) bands (ev): -30.8398 -30.8398 -17.0232 -17.0232 -12.8938 -12.8938 -12.1935 -12.1935 5.8561 5.8561 6.2101 6.2101 6.6167 6.6167 8.6342 8.6342 9.0428 9.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 1.1442 ( 1515 PWs) bands (ev): -29.2790 -29.2790 -19.9181 -19.9181 -12.0095 -12.0095 -11.2286 -11.2286 3.9297 3.9297 4.0044 4.0044 8.6530 8.6530 10.5902 10.5902 10.9207 10.9207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-1.3731 ( 1508 PWs) bands (ev): -28.4530 -28.4530 -21.1984 -21.1984 -11.6294 -11.6294 -10.8161 -10.8161 3.1044 3.1044 3.1471 3.1471 11.4187 11.4187 11.4916 11.4916 11.9141 11.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-0.0000 ( 1496 PWs) bands (ev): -34.3346 -34.3346 -15.6242 -15.6242 -14.9300 -14.9300 -3.4024 -3.4024 2.7692 2.7692 4.4213 4.4213 5.4165 5.4165 5.7809 5.7809 8.0728 8.0728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2288 ( 1493 PWs) bands (ev): -34.1034 -34.1034 -15.4354 -15.4354 -14.7328 -14.7328 -5.3836 -5.3836 3.1390 3.1390 4.6684 4.6684 5.8156 5.8156 6.0238 6.0238 8.2845 8.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4577 ( 1505 PWs) bands (ev): -33.4170 -33.4170 -14.8939 -14.8939 -14.1584 -14.1584 -9.2146 -9.2146 3.9846 3.9846 5.3942 5.3942 6.6455 6.6455 6.7461 6.7461 8.8257 8.8257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6865 ( 1496 PWs) bands (ev): -32.3030 -32.3030 -14.2440 -14.2440 -13.2668 -13.2668 -13.0283 -13.0283 5.2696 5.2696 6.4746 6.4746 7.7302 7.7302 7.8999 7.8999 8.6776 8.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4619 0.9154 ( 1504 PWs) bands (ev): -30.8397 -30.8397 -17.0231 -17.0231 -12.8961 -12.8961 -12.1962 -12.1962 5.8095 5.8095 6.1782 6.1782 7.2302 7.2302 8.7708 8.7708 9.5375 9.5375 occupation numbers 1.0000 1.0000 1.0000 1.0000 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 0.4619 1.1442 ( 1504 PWs) bands (ev): -29.2789 -29.2789 -19.9180 -19.9180 -12.0111 -12.0111 -11.2305 -11.2305 3.8690 3.8690 3.9800 3.9800 9.4374 9.4374 10.7075 10.7075 11.3095 11.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4619-1.3731 ( 1498 PWs) bands (ev): -28.4529 -28.4529 -21.1983 -21.1983 -11.6306 -11.6306 -10.8176 -10.8176 3.0562 3.0562 3.1301 3.1301 11.5966 11.5966 12.3412 12.3413 12.4181 12.4181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-0.0000 ( 1505 PWs) bands (ev): -34.3346 -34.3346 -15.6236 -15.6236 -14.9292 -14.9292 -3.4023 -3.4023 2.5751 2.5751 4.4122 4.4122 5.6257 5.6257 5.8755 5.8755 8.1692 8.1692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2288 ( 1494 PWs) bands (ev): -34.1035 -34.1035 -15.4347 -15.4347 -14.7321 -14.7321 -5.3836 -5.3836 2.9379 2.9379 4.6621 4.6621 5.8976 5.8976 6.2750 6.2750 8.3808 8.3808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4577 ( 1498 PWs) bands (ev): -33.4170 -33.4170 -14.8932 -14.8932 -14.1576 -14.1576 -9.2146 -9.2146 3.7775 3.7775 5.4064 5.4064 6.6310 6.6310 7.0773 7.0773 8.9322 8.9322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6865 ( 1499 PWs) bands (ev): -32.3030 -32.3030 -14.2436 -14.2436 -13.2662 -13.2662 -13.0281 -13.0281 5.0536 5.0536 6.5987 6.5987 7.7168 7.7168 7.9427 7.9427 8.8203 8.8203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.9154 ( 1504 PWs) bands (ev): -30.8397 -30.8397 -17.0232 -17.0232 -12.8957 -12.8957 -12.1957 -12.1957 5.8318 5.8318 6.1349 6.1349 7.2155 7.2155 8.4786 8.4786 9.4513 9.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 1.1442 ( 1511 PWs) bands (ev): -29.2790 -29.2790 -19.9180 -19.9180 -12.0108 -12.0108 -11.2302 -11.2302 3.8889 3.8889 3.9752 3.9752 9.3162 9.3162 10.4489 10.4489 11.2578 11.2578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3464-1.3731 ( 1514 PWs) bands (ev): -28.4530 -28.4530 -21.1983 -21.1983 -11.6304 -11.6304 -10.8173 -10.8173 3.0726 3.0726 3.1257 3.1257 11.8236 11.8236 11.8658 11.8658 12.2020 12.2020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 1502 PWs) bands (ev): -34.3346 -34.3346 -15.6253 -15.6253 -14.9313 -14.9313 -3.4025 -3.4025 3.2852 3.2852 4.3421 4.3421 4.6149 4.6149 6.2945 6.2945 7.3646 7.3646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2288 ( 1511 PWs) bands (ev): -34.1034 -34.1034 -15.4364 -15.4364 -14.7341 -14.7341 -5.3836 -5.3836 3.6893 3.6893 4.5856 4.5856 4.9551 4.9551 6.5304 6.5304 7.5863 7.5863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4577 ( 1492 PWs) bands (ev): -33.4170 -33.4170 -14.8948 -14.8948 -14.1595 -14.1595 -9.2146 -9.2146 4.5535 4.5535 5.2999 5.2999 5.7808 5.7808 7.2215 7.2215 8.1964 8.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3633 0.3633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.6865 ( 1494 PWs) bands (ev): -32.3029 -32.3029 -14.2446 -14.2446 -13.2679 -13.2679 -13.0285 -13.0285 5.8408 5.8408 6.3270 6.3270 6.9990 6.9990 8.2154 8.2154 8.5494 8.5494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.9154 ( 1495 PWs) bands (ev): -30.8396 -30.8396 -17.0231 -17.0231 -12.8968 -12.8968 -12.1971 -12.1971 5.8431 5.8431 6.0657 6.0657 7.7526 7.7526 8.8960 8.8960 8.9374 8.9375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 1.1442 ( 1504 PWs) bands (ev): -29.2789 -29.2789 -19.9180 -19.9180 -12.0116 -12.0116 -11.2311 -11.2311 3.8685 3.8685 3.9537 3.9537 9.9363 9.9363 10.7934 10.7934 10.9460 10.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-1.3731 ( 1504 PWs) bands (ev): -28.4529 -28.4529 -21.1983 -21.1983 -11.6310 -11.6310 -10.8181 -10.8181 3.0567 3.0567 3.1092 3.1092 11.7679 11.7679 12.1660 12.1660 12.9877 12.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5459 ev ! total energy = -69.65890838 Ry Harris-Foulkes estimate = -69.65890838 Ry estimated scf accuracy < 9.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -51.66108720 Ry hartree contribution = 27.28446004 Ry xc contribution = -18.86096612 Ry ewald contribution = -26.42124395 Ry smearing contrib. (-TS) = -0.00007115 Ry convergence has been achieved in 9 iterations Writing output data file Sr.save init_run : 1.06s CPU 1.11s WALL ( 1 calls) electrons : 7.93s CPU 8.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.21s CPU 0.23s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 6.56s CPU 6.78s WALL ( 9 calls) sum_band : 1.18s CPU 1.18s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.16s CPU 0.18s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 665 calls) cegterg : 6.36s CPU 6.55s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.31s WALL ( 315 calls) addusdens : 0.10s CPU 0.09s WALL ( 9 calls) Called by *egterg: h_psi : 4.06s CPU 4.11s WALL ( 1335 calls) s_psi : 0.06s CPU 0.08s WALL ( 1335 calls) g_psi : 0.00s CPU 0.01s WALL ( 985 calls) cdiaghg : 2.07s CPU 2.14s WALL ( 1300 calls) cegterg:over : 0.11s CPU 0.13s WALL ( 985 calls) cegterg:upda : 0.10s CPU 0.11s WALL ( 985 calls) cegterg:last : 0.06s CPU 0.05s WALL ( 342 calls) cdiaghg:chol : 0.12s CPU 0.13s WALL ( 1300 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1300 calls) cdiaghg:para : 0.19s CPU 0.17s WALL ( 2600 calls) Called by h_psi: h_psi:vloc : 3.88s CPU 3.91s WALL ( 1335 calls) h_psi:vnl : 0.17s CPU 0.19s WALL ( 1335 calls) add_vuspsi : 0.08s CPU 0.10s WALL ( 1335 calls) General routines calbec : 0.12s CPU 0.12s WALL ( 1650 calls) fft : 0.05s CPU 0.05s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 4.33s CPU 4.35s WALL ( 75536 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 1.83s CPU 1.81s WALL ( 75906 calls) PWSCF : 10.32s CPU 11.39s WALL This run was terminated on: 21:16:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=