Program PWSCF v.5.4.0 (svn rev. 12392) starts on 15May2016 at 15:25:23 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 24 processors R & G space division: proc/nbgrp/npool/nimage = 24 Reading input from prova2.in Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 Ba.pbe-mt_fhi.UPF: wavefunction(s) 6p 5d 4f renormalized file Ti.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized file O.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 11 858 858 141 Max 39 39 12 859 859 144 Sum 901 901 277 20607 20607 3407 bravais-lattice index = 0 lattice parameter (alat) = 7.5585 a.u. unit-cell volume = 433.7936 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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) celldm(1)= 7.558527 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 1.004550 ) 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 0.995470 ) PseudoPot. # 1 for Ba read from file: /pico/home/userexternal/pgiannoz/prova/Ba.pbe-mt_fhi.UPF MD5 check sum: b390ea9adf38d9910add4d5da8df494d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 553 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 2 for Ti read from file: /pico/home/userexternal/pgiannoz/prova/Ti.pbe-mt_fhi.UPF MD5 check sum: 639edeb71fe77a65403f758b771b521c Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 515 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 3 for O read from file: /pico/home/userexternal/pgiannoz/prova/O.pbe-mt_fhi.UPF MD5 check sum: 2ddb684ddb3c5d7407f47e9cdd68296a Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Ba 2.00 137.32700 Ba( 1.00) Ti 4.00 204.38000 Ti( 1.00) O 6.00 15.99900 O( 1.00) 8 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.4820000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0160000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5150000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5150000 ) number of k points= 126 gaussian smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 20607 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 117, 48) NL pseudopotentials 0.11 Mb ( 117, 61) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 859) G-vector shells 0.00 Mb ( 421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 117, 192) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.04 Mb ( 61, 48) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 23.98241, renormalised to 24.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 20.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 19.5 secs total energy = -101.39401754 Ry Harris-Foulkes estimate = -107.02139255 Ry estimated scf accuracy < 8.67199574 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 27.1 secs total energy = -105.64049633 Ry Harris-Foulkes estimate = -109.92798266 Ry estimated scf accuracy < 8.65282731 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 32.4 secs total energy = -106.01096857 Ry Harris-Foulkes estimate = -106.49204081 Ry estimated scf accuracy < 1.30703275 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-03, avg # of iterations = 1.2 total cpu time spent up to now is 37.0 secs total energy = -105.98117029 Ry Harris-Foulkes estimate = -106.10402560 Ry estimated scf accuracy < 0.49162067 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 1.2 total cpu time spent up to now is 41.5 secs total energy = -105.99044365 Ry Harris-Foulkes estimate = -106.00397577 Ry estimated scf accuracy < 0.10857237 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 2.6 total cpu time spent up to now is 47.7 secs total energy = -105.97885119 Ry Harris-Foulkes estimate = -105.99394457 Ry estimated scf accuracy < 0.03479229 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 2.7 total cpu time spent up to now is 54.1 secs total energy = -105.99039982 Ry Harris-Foulkes estimate = -105.99025175 Ry estimated scf accuracy < 0.00927902 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 1.7 total cpu time spent up to now is 59.3 secs total energy = -105.98912805 Ry Harris-Foulkes estimate = -105.99049041 Ry estimated scf accuracy < 0.01048893 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 1.0 total cpu time spent up to now is 63.8 secs total energy = -105.98793448 Ry Harris-Foulkes estimate = -105.98931815 Ry estimated scf accuracy < 0.00432235 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 1.2 total cpu time spent up to now is 68.4 secs total energy = -105.98850218 Ry Harris-Foulkes estimate = -105.98850499 Ry estimated scf accuracy < 0.00000513 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.6 total cpu time spent up to now is 75.9 secs total energy = -105.98850421 Ry Harris-Foulkes estimate = -105.98850511 Ry estimated scf accuracy < 0.00000430 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 1.0 total cpu time spent up to now is 80.3 secs total energy = -105.98850422 Ry Harris-Foulkes estimate = -105.98850443 Ry estimated scf accuracy < 0.00000072 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 84.7 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 6.4131 ev ! total energy = -105.98850431 Ry Harris-Foulkes estimate = -105.98850431 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.37556411 Ry hartree contribution = 37.12001948 Ry xc contribution = -26.14808278 Ry ewald contribution = -73.58487689 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file BaTiO3.save init_run : 3.21s CPU 3.65s WALL ( 1 calls) electrons : 78.69s CPU 79.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 3.31s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 72.65s CPU 73.56s WALL ( 13 calls) sum_band : 5.97s CPU 6.12s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.08s WALL ( 14 calls) mix_rho : 0.02s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.23s WALL ( 3402 calls) cegterg : 72.05s CPU 72.49s WALL ( 1638 calls) Called by sum_band: Called by *egterg: h_psi : 29.58s CPU 30.59s WALL ( 5174 calls) g_psi : 0.03s CPU 0.08s WALL ( 3410 calls) cdiaghg : 30.54s CPU 32.44s WALL ( 5048 calls) Called by h_psi: add_vuspsi : 0.58s CPU 0.78s WALL ( 5174 calls) General routines calbec : 2.43s CPU 1.64s WALL ( 5174 calls) fft : 0.03s CPU 0.08s WALL ( 154 calls) fftw : 30.90s CPU 32.52s WALL ( 442054 calls) davcio : 0.00s CPU 0.01s WALL ( 126 calls) Parallel routines fft_scatter : 14.26s CPU 15.39s WALL ( 442208 calls) PWSCF : 1m22.51s CPU 1m25.63s WALL This run was terminated on: 15:26:48 15May2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=