Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:59 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 32 20 5 734 345 56 Max 33 21 6 739 358 61 Sum 1159 721 211 26469 12627 2109 bravais-lattice index = 14 lattice parameter (alat) = 8.0437 a.u. unit-cell volume = 368.0094 (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)= 8.043739 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 26469 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12627 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 96, 18) NL pseudopotentials 0.02 Mb ( 48, 34) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 735) G-vector shells 0.00 Mb ( 237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 96, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 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 1.5 secs per-process dynamical memory: 12.6 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 6.0 total cpu time spent up to now is 4.4 secs total energy = -70.20615049 Ry Harris-Foulkes estimate = -70.20580058 Ry estimated scf accuracy < 0.00150111 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 5.0 secs total energy = -70.20622990 Ry Harris-Foulkes estimate = -70.20618389 Ry estimated scf accuracy < 0.00013820 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 2.9 total cpu time spent up to now is 5.8 secs total energy = -70.20623619 Ry Harris-Foulkes estimate = -70.20623614 Ry estimated scf accuracy < 0.00000067 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-09, avg # of iterations = 2.7 total cpu time spent up to now is 6.7 secs total energy = -70.20623649 Ry Harris-Foulkes estimate = -70.20623647 Ry estimated scf accuracy < 0.00000004 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 2.7 total cpu time spent up to now is 7.6 secs total energy = -70.20623650 Ry Harris-Foulkes estimate = -70.20623650 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1591 PWs) bands (ev): -31.3771 -31.3771 -14.0644 -14.0644 -12.8995 -12.8995 -12.8995 -12.8995 1.5279 1.5279 7.5354 7.5354 7.5354 7.5354 7.5689 7.5689 9.0282 9.0282 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 0.1750 ( 1546 PWs) bands (ev): -31.3744 -31.3744 -14.0790 -14.0790 -12.9290 -12.9290 -12.9051 -12.9051 1.8540 1.8540 7.0815 7.0815 7.6608 7.6609 7.6930 7.6930 8.8626 8.8691 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 0.3499 ( 1573 PWs) bands (ev): -31.3682 -31.3682 -14.1128 -14.1128 -12.9925 -12.9925 -12.9176 -12.9176 2.7346 2.7346 6.2398 6.2398 7.6262 7.6262 7.6680 7.6680 9.1037 9.1037 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 0.5249 ( 1574 PWs) bands (ev): -31.3633 -31.3633 -14.1410 -14.1410 -13.0408 -13.0408 -12.9275 -12.9275 3.8068 3.8068 5.4519 5.4519 7.4030 7.4030 7.4399 7.4399 9.8934 9.9043 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 0.1650-0.0583 ( 1546 PWs) bands (ev): -31.3744 -31.3744 -14.0790 -14.0790 -12.9290 -12.9290 -12.9051 -12.9051 1.8540 1.8540 7.0815 7.0815 7.6608 7.6609 7.6930 7.6930 8.8646 8.8768 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 0.1650 0.1166 ( 1555 PWs) bands (ev): -31.3734 -31.3734 -14.0836 -14.0836 -12.9314 -12.9314 -12.9144 -12.9144 1.9617 1.9617 6.9792 6.9792 7.7463 7.7463 7.7766 7.7766 8.3051 8.3051 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 0.1650 0.2916 ( 1567 PWs) bands (ev): -31.3685 -31.3685 -14.1105 -14.1105 -12.9802 -12.9802 -12.9280 -12.9280 2.6598 2.6598 6.3901 6.3901 7.4365 7.4365 7.9056 7.9056 8.4542 8.4542 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 0.1650 0.4666 ( 1574 PWs) bands (ev): -31.3631 -31.3631 -14.1399 -14.1399 -13.0308 -13.0308 -12.9417 -12.9417 3.7265 3.7265 5.6814 5.6814 7.0140 7.0140 7.7373 7.7373 9.3725 9.3726 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 0.1650-0.5832 ( 1571 PWs) bands (ev): -31.3615 -31.3615 -14.1491 -14.1491 -13.0459 -13.0459 -12.9461 -12.9461 4.3308 4.3308 5.2639 5.2639 6.9197 6.9197 7.6278 7.6278 9.8405 9.8405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1035 0.1035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1566 PWs) bands (ev): -31.3648 -31.3648 -14.1309 -14.1309 -13.0164 -13.0164 -12.9366 -12.9366 3.3592 3.3592 5.9866 5.9866 7.0386 7.0386 7.8012 7.8012 8.8616 8.8616 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 0.1650-0.2333 ( 1562 PWs) bands (ev): -31.3705 -31.3705 -14.0997 -14.0997 -12.9643 -12.9643 -12.9186 -12.9186 2.3691 2.3691 6.6368 6.6368 7.4820 7.4820 7.9940 7.9940 8.3313 8.3313 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 0.3299-0.1166 ( 1573 PWs) bands (ev): -31.3682 -31.3682 -14.1128 -14.1128 -12.9925 -12.9925 -12.9176 -12.9176 2.7346 2.7346 6.2398 6.2398 7.6262 7.6262 7.6680 7.6680 9.1037 9.1037 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 0.3299 0.0583 ( 1567 PWs) bands (ev): -31.3685 -31.3685 -14.1105 -14.1105 -12.9802 -12.9802 -12.9280 -12.9280 2.6598 2.6598 6.3901 6.3901 7.4365 7.4365 7.9056 7.9056 8.4542 8.4542 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 0.3299 0.2333 ( 1572 PWs) bands (ev): -31.3653 -31.3653 -14.1266 -14.1266 -12.9996 -12.9996 -12.9476 -12.9476 3.1127 3.1127 6.1100 6.1100 7.0098 7.0098 8.4215 8.4215 8.4666 8.4667 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 0.3299 0.4082 ( 1586 PWs) bands (ev): -31.3611 -31.3611 -14.1485 -14.1485 -13.0326 -13.0326 -12.9654 -12.9654 3.9626 3.9626 5.7679 5.7679 6.4701 6.4701 8.5496 8.5496 9.1798 9.1799 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 0.3299-0.6415 ( 1565 PWs) bands (ev): -31.3590 -31.3590 -14.1590 -14.1590 -13.0459 -13.0459 -12.9779 -12.9779 4.9719 4.9719 5.2696 5.2696 6.2305 6.2305 8.2922 8.2922 9.3041 9.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0707 0.0707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1568 PWs) bands (ev): -31.3607 -31.3607 -14.1509 -14.1509 -13.0372 -13.0372 -12.9670 -12.9670 4.3675 4.3675 5.9646 5.9646 6.0119 6.0119 8.0780 8.0780 9.1343 9.1343 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 0.3299-0.2916 ( 1566 PWs) bands (ev): -31.3648 -31.3648 -14.1309 -14.1309 -13.0164 -13.0164 -12.9366 -12.9366 3.3592 3.3592 5.9866 5.9866 7.0386 7.0386 7.8012 7.8012 8.8616 8.8616 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 0.4949-0.1750 ( 1574 PWs) bands (ev): -31.3633 -31.3633 -14.1410 -14.1410 -13.0408 -13.0408 -12.9275 -12.9275 3.8068 3.8068 5.4519 5.4519 7.4030 7.4030 7.4399 7.4399 9.8909 9.8912 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 0.4949-0.0000 ( 1574 PWs) bands (ev): -31.3631 -31.3631 -14.1399 -14.1399 -13.0308 -13.0308 -12.9417 -12.9417 3.7265 3.7265 5.6814 5.6814 7.0140 7.0140 7.7373 7.7373 9.3725 9.3727 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 0.4949 0.1750 ( 1586 PWs) bands (ev): -31.3611 -31.3611 -14.1485 -14.1485 -13.0326 -13.0326 -12.9654 -12.9654 3.9626 3.9626 5.7679 5.7679 6.4701 6.4701 8.5496 8.5496 9.1798 9.1798 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 0.4949 0.3499 ( 1592 PWs) bands (ev): -31.3587 -31.3587 -14.1606 -14.1606 -13.0512 -13.0512 -12.9741 -12.9741 4.3337 4.3337 5.5971 5.5971 6.2973 6.2973 9.6111 9.6111 9.6772 9.6772 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 0.4949-0.6999 ( 1582 PWs) bands (ev): -31.3578 -31.3578 -14.1649 -14.1649 -13.0539 -13.0539 -12.9833 -12.9833 4.7328 4.7328 5.5500 5.5500 6.1555 6.1555 9.2108 9.2108 9.5333 9.5333 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 0.4949-0.5249 ( 1565 PWs) bands (ev): -31.3590 -31.3590 -14.1590 -14.1590 -13.0459 -13.0459 -12.9779 -12.9779 4.9719 4.9719 5.2696 5.2696 6.2305 6.2305 8.2922 8.2922 9.3041 9.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0707 0.0707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1571 PWs) bands (ev): -31.3615 -31.3615 -14.1491 -14.1491 -13.0459 -13.0459 -12.9461 -12.9461 4.3308 4.3308 5.2639 5.2639 6.9197 6.9197 7.6278 7.6278 9.8405 9.8405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1035 0.1035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1567 PWs) bands (ev): -31.3685 -31.3685 -14.1105 -14.1105 -12.9802 -12.9802 -12.9280 -12.9280 2.6598 2.6598 6.3901 6.3901 7.4365 7.4365 7.9056 7.9056 8.4542 8.4542 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 = 0.1429 0.2474-0.0000 ( 1562 PWs) bands (ev): -31.3705 -31.3705 -14.0997 -14.0997 -12.9643 -12.9643 -12.9186 -12.9186 2.3691 2.3691 6.6368 6.6368 7.4820 7.4820 7.9940 7.9940 8.3313 8.3313 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 = 0.1429 0.2474 0.3499 ( 1579 PWs) bands (ev): -31.3639 -31.3639 -14.1345 -14.1345 -13.0146 -13.0146 -12.9503 -12.9503 3.4638 3.4638 6.0548 6.0548 6.7182 6.7182 8.2042 8.2042 8.6369 8.6369 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 = 0.1429 0.2474-0.6999 ( 1575 PWs) bands (ev): -31.3602 -31.3602 -14.1536 -14.1536 -13.0408 -13.0408 -12.9691 -12.9691 4.5277 4.5277 5.5281 5.5281 6.3627 6.3627 7.9752 7.9752 9.3932 9.3932 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 = 0.1429 0.4124-0.2333 ( 1574 PWs) bands (ev): -31.3631 -31.3631 -14.1399 -14.1399 -13.0308 -13.0308 -12.9417 -12.9417 3.7265 3.7265 5.6814 5.6814 7.0140 7.0140 7.7373 7.7373 9.3725 9.3725 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 = 0.1429 0.4124-0.0583 ( 1566 PWs) bands (ev): -31.3648 -31.3648 -14.1309 -14.1309 -13.0164 -13.0164 -12.9366 -12.9366 3.3592 3.3592 5.9866 5.9866 7.0386 7.0386 7.8012 7.8012 8.8616 8.8616 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 = 0.1429 0.4124 0.1166 ( 1579 PWs) bands (ev): -31.3639 -31.3639 -14.1345 -14.1345 -13.0146 -13.0146 -12.9503 -12.9503 3.4638 3.4638 6.0548 6.0548 6.7182 6.7182 8.2042 8.2042 8.6369 8.6369 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 = 0.1429 0.4124 0.2916 ( 1586 PWs) bands (ev): -31.3611 -31.3611 -14.1485 -14.1485 -13.0326 -13.0326 -12.9654 -12.9654 3.9626 3.9626 5.7679 5.7679 6.4701 6.4701 8.5496 8.5496 9.1799 9.1799 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 = 0.1429 0.4124-0.7582 ( 1577 PWs) bands (ev): -31.3585 -31.3585 -14.1610 -14.1610 -13.0454 -13.0454 -12.9841 -12.9841 4.6883 4.6883 5.6782 5.6782 6.0937 6.0937 8.3527 8.3527 9.7574 9.7574 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 = 0.1429 0.4124-0.5832 ( 1581 PWs) bands (ev): -31.3581 -31.3581 -14.1628 -14.1628 -13.0429 -13.0429 -12.9927 -12.9927 5.2134 5.2134 5.5758 5.5758 5.9123 5.9123 7.7959 7.7959 9.8617 9.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8258 0.8258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1575 PWs) bands (ev): -31.3602 -31.3602 -14.1536 -14.1536 -13.0408 -13.0408 -12.9691 -12.9691 4.5277 4.5277 5.5281 5.5281 6.3627 6.3627 7.9752 7.9752 9.3932 9.3932 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 = 0.1429-0.5774 0.1166 ( 1571 PWs) bands (ev): -31.3615 -31.3615 -14.1491 -14.1491 -13.0459 -13.0459 -12.9461 -12.9461 4.3308 4.3308 5.2639 5.2639 6.9197 6.9197 7.6278 7.6278 9.8405 9.8405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1035 0.1035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1575 PWs) bands (ev): -31.3602 -31.3602 -14.1536 -14.1536 -13.0408 -13.0408 -12.9691 -12.9691 4.5277 4.5277 5.5281 5.5281 6.3627 6.3627 7.9752 7.9752 9.3932 9.3932 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 = 0.1429-0.5774 0.6415 ( 1577 PWs) bands (ev): -31.3585 -31.3585 -14.1610 -14.1610 -13.0454 -13.0454 -12.9841 -12.9841 4.6883 4.6883 5.6782 5.6782 6.0937 6.0937 8.3527 8.3527 9.7574 9.7574 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 = 0.1429-0.5774-0.4082 ( 1582 PWs) bands (ev): -31.3578 -31.3578 -14.1649 -14.1649 -13.0539 -13.0539 -12.9833 -12.9833 4.7328 4.7328 5.5500 5.5500 6.1555 6.1555 9.2108 9.2108 9.5333 9.5333 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 = 0.2857-0.6598 0.0583 ( 1565 PWs) bands (ev): -31.3590 -31.3590 -14.1590 -14.1590 -13.0459 -13.0459 -12.9779 -12.9779 4.9719 4.9719 5.2696 5.2696 6.2305 6.2305 8.2922 8.2922 9.3041 9.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0707 0.0707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1575 PWs) bands (ev): -31.3602 -31.3602 -14.1536 -14.1536 -13.0408 -13.0408 -12.9691 -12.9691 4.5277 4.5277 5.5281 5.5281 6.3627 6.3627 7.9752 7.9752 9.3932 9.3932 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 = 0.2857-0.6598 0.4082 ( 1568 PWs) bands (ev): -31.3607 -31.3607 -14.1509 -14.1509 -13.0372 -13.0372 -12.9670 -12.9670 4.3675 4.3675 5.9646 5.9646 6.0119 6.0119 8.0780 8.0780 9.1343 9.8938 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 = 0.2857-0.6598-0.2916 ( 1581 PWs) bands (ev): -31.3581 -31.3581 -14.1628 -14.1628 -13.0429 -13.0429 -12.9927 -12.9927 5.2134 5.2134 5.5758 5.5758 5.9123 5.9123 7.7959 7.7959 9.8618 9.8620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8258 0.8258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2345 ev ! total energy = -70.20623650 Ry Harris-Foulkes estimate = -70.20623650 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -25.47759530 Ry hartree contribution = 13.82553540 Ry xc contribution = -18.24955045 Ry ewald contribution = -40.30447912 Ry smearing contrib. (-TS) = -0.00014703 Ry convergence has been achieved in 6 iterations Writing output data file Sr.save init_run : 0.43s CPU 0.47s WALL ( 1 calls) electrons : 6.63s CPU 6.92s 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 : 5.54s CPU 5.78s WALL ( 7 calls) sum_band : 0.93s CPU 0.95s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.12s CPU 0.13s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 660 calls) cegterg : 5.37s CPU 5.54s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.30s WALL ( 308 calls) addusdens : 0.08s CPU 0.07s WALL ( 7 calls) Called by *egterg: h_psi : 2.93s CPU 2.92s WALL ( 1404 calls) s_psi : 0.05s CPU 0.08s WALL ( 1404 calls) g_psi : 0.00s CPU 0.01s WALL ( 1052 calls) cdiaghg : 2.14s CPU 2.31s WALL ( 1316 calls) cegterg:over : 0.13s CPU 0.12s WALL ( 1052 calls) cegterg:upda : 0.11s CPU 0.11s WALL ( 1052 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 320 calls) cdiaghg:chol : 0.11s CPU 0.13s WALL ( 1316 calls) cdiaghg:inve : 0.02s CPU 0.03s WALL ( 1316 calls) cdiaghg:para : 0.17s CPU 0.18s WALL ( 2632 calls) Called by h_psi: h_psi:vloc : 2.76s CPU 2.73s WALL ( 1404 calls) h_psi:vnl : 0.17s CPU 0.19s WALL ( 1404 calls) add_vuspsi : 0.06s CPU 0.10s WALL ( 1404 calls) General routines calbec : 0.13s CPU 0.11s WALL ( 1712 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) ffts : 0.00s CPU 0.00s WALL ( 56 calls) fftw : 2.99s CPU 2.97s WALL ( 73968 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 1.40s CPU 1.48s WALL ( 74235 calls) PWSCF : 8.48s CPU 10.58s WALL This run was terminated on: 21:16: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=