Program PWSCF v.5.1 starts on 20Jun2014 at 9:59:46 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 Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card PRESS_CONV_THR = 0.1 ignored Warning: card CELL_DOFREE='XYZ' ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 28 8 4139 792 124 Max 86 29 9 4146 811 129 Sum 4117 1369 405 198893 38401 6043 bravais-lattice index = 0 lattice parameter (alat) = 7.3435 a.u. unit-cell volume = 396.0089 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 960.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) celldm(1)= 7.343476 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Sr read from file: /scratch/kvasov/pseudo_pbe/Sr.pbe-spn-rrkjus_psl.0.2.3.UPF MD5 check sum: 2d729e50189fdb0013296a3b129822ab Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1221 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /scratch/kvasov/pseudo_pbe/Ti.pbe-spn-rrkjus_psl.0.3.1.UPF MD5 check sum: 3a8d0781337a465ed61b0a8b42a1557b Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 10551 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /scratch/kvasov/pseudo_pbe/O.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 7ca938bafe4e21f32a4f09026caf14e1 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sr 10.00 87.62000 Sr( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Sr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 165 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 198893 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 38401 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 105, 20) NL pseudopotentials 0.10 Mb ( 105, 60) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4146) G-vector shells 0.01 Mb ( 852) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 105, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 60, 20) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 39.99092, renormalised to 40.00000 Starting wfc are 33 randomized atomic wfcs total cpu time spent up to now is 34.3 secs per-process dynamical memory: 22.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 41.4 secs total energy = -295.04114527 Ry Harris-Foulkes estimate = -296.55490651 Ry estimated scf accuracy < 1.92140467 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 6.0 total cpu time spent up to now is 52.3 secs total energy = -291.89027177 Ry Harris-Foulkes estimate = -298.55806405 Ry estimated scf accuracy < 28.31411464 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 6.3 total cpu time spent up to now is 63.0 secs total energy = -296.03271895 Ry Harris-Foulkes estimate = -296.23180460 Ry estimated scf accuracy < 0.58645704 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 3.4 total cpu time spent up to now is 69.2 secs total energy = -296.12329634 Ry Harris-Foulkes estimate = -296.20443939 Ry estimated scf accuracy < 0.33604304 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-04, avg # of iterations = 2.3 total cpu time spent up to now is 74.5 secs total energy = -296.11384624 Ry Harris-Foulkes estimate = -296.14661259 Ry estimated scf accuracy < 0.09315135 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 3.6 total cpu time spent up to now is 81.7 secs total energy = -296.13770999 Ry Harris-Foulkes estimate = -296.13780016 Ry estimated scf accuracy < 0.00052785 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 4.5 total cpu time spent up to now is 90.2 secs total energy = -296.14365732 Ry Harris-Foulkes estimate = -296.14375919 Ry estimated scf accuracy < 0.00029237 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-07, avg # of iterations = 2.4 total cpu time spent up to now is 96.4 secs total energy = -296.14370697 Ry Harris-Foulkes estimate = -296.14372354 Ry estimated scf accuracy < 0.00004759 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.1 total cpu time spent up to now is 101.9 secs total energy = -296.14387219 Ry Harris-Foulkes estimate = -296.14387674 Ry estimated scf accuracy < 0.00000928 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.6 total cpu time spent up to now is 109.5 secs total energy = -296.14403911 Ry Harris-Foulkes estimate = -296.14403946 Ry estimated scf accuracy < 0.00000099 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 3.1 total cpu time spent up to now is 115.8 secs total energy = -296.14403925 Ry Harris-Foulkes estimate = -296.14403925 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.8 total cpu time spent up to now is 123.4 secs total energy = -296.14403926 Ry Harris-Foulkes estimate = -296.14403926 Ry estimated scf accuracy < 9.4E-09 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 3.4 total cpu time spent up to now is 130.1 secs total energy = -296.14403926 Ry Harris-Foulkes estimate = -296.14403926 Ry estimated scf accuracy < 6.4E-10 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-12, avg # of iterations = 3.6 total cpu time spent up to now is 137.6 secs total energy = -296.14403926 Ry Harris-Foulkes estimate = -296.14403926 Ry estimated scf accuracy < 7.0E-11 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-13, avg # of iterations = 3.1 total cpu time spent up to now is 144.4 secs total energy = -296.14403926 Ry Harris-Foulkes estimate = -296.14403926 Ry estimated scf accuracy < 1.0E-11 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 total cpu time spent up to now is 148.9 secs total energy = -296.14403926 Ry Harris-Foulkes estimate = -296.14403926 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 153.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 10.2413 ! total energy = -296.14403926 Ry Harris-Foulkes estimate = -296.14403926 Ry estimated scf accuracy < 5.0E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -74.73374425 Ry hartree contribution = 60.68054145 Ry xc contribution = -68.54502296 Ry ewald contribution = -213.54581350 Ry convergence has been achieved in 17 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 78.16 0.00053132 0.00000000 0.00000000 78.16 0.00 0.00 0.00000000 0.00053132 0.00000000 0.00 78.16 0.00 0.00000000 0.00000000 0.00053132 0.00 0.00 78.16 Writing output data file st_3.886A.save init_run : 4.03s CPU 17.61s WALL ( 1 calls) electrons : 114.92s CPU 119.57s WALL ( 1 calls) forces : 0.62s CPU 1.27s WALL ( 1 calls) stress : 1.54s CPU 2.50s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 5.07s WALL ( 1 calls) potinit : 0.53s CPU 2.13s WALL ( 1 calls) Called by electrons: c_bands : 100.57s CPU 102.98s WALL ( 17 calls) sum_band : 12.57s CPU 13.47s WALL ( 17 calls) v_of_rho : 0.64s CPU 1.69s WALL ( 18 calls) newd : 1.22s CPU 1.36s WALL ( 18 calls) mix_rho : 0.12s CPU 0.45s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.17s CPU 1.34s WALL ( 6105 calls) cegterg : 96.66s CPU 97.38s WALL ( 2805 calls) Called by *egterg: h_psi : 59.60s CPU 61.13s WALL ( 12090 calls) s_psi : 0.33s CPU 1.66s WALL ( 12090 calls) g_psi : 0.04s CPU 0.27s WALL ( 9120 calls) cdiaghg : 21.15s CPU 21.33s WALL ( 11925 calls) Called by h_psi: add_vuspsi : 0.30s CPU 1.92s WALL ( 12090 calls) General routines calbec : 5.90s CPU 4.87s WALL ( 15225 calls) fft : 0.92s CPU 1.98s WALL ( 309 calls) ffts : 0.03s CPU 0.03s WALL ( 35 calls) fftw : 64.62s CPU 59.24s WALL ( 377488 calls) interpolate : 0.04s CPU 0.09s WALL ( 35 calls) Parallel routines fft_scatter : 62.04s CPU 40.21s WALL ( 377832 calls) PWSCF : 2m 8.84s CPU 2m46.65s WALL This run was terminated on: 10: 2:31 20Jun2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=