Program PWSCF v.5.4.0 (svn rev. 12392) starts on 15May2016 at 15:31: 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 18 processors K-points division: npool = 18 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: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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 1.91 Mb ( 2614, 48) NL pseudopotentials 2.43 Mb ( 2614, 61) Each V/rho on FFT grid 0.71 Mb ( 46656) Each G-vector array 0.16 Mb ( 20607) G-vector shells 0.01 Mb ( 1345) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.66 Mb ( 2614, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.04 Mb ( 61, 48) Arrays for rho mixing 5.70 Mb ( 46656, 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 2.4 secs per-process dynamical memory: 30.2 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 6.2 secs total energy = -101.39406942 Ry Harris-Foulkes estimate = -107.02139280 Ry estimated scf accuracy < 8.67191811 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 8.8 secs total energy = -105.64049461 Ry Harris-Foulkes estimate = -109.92792525 Ry estimated scf accuracy < 8.65271291 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 10.9 secs total energy = -106.01096878 Ry Harris-Foulkes estimate = -106.49203730 Ry estimated scf accuracy < 1.30702218 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 12.9 secs total energy = -105.98110833 Ry Harris-Foulkes estimate = -106.10402512 Ry estimated scf accuracy < 0.49162443 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 14.8 secs total energy = -105.99046720 Ry Harris-Foulkes estimate = -106.00394113 Ry estimated scf accuracy < 0.10841754 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 17.1 secs total energy = -105.97878934 Ry Harris-Foulkes estimate = -105.99395314 Ry estimated scf accuracy < 0.03483252 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 19.3 secs total energy = -105.99040320 Ry Harris-Foulkes estimate = -105.99030010 Ry estimated scf accuracy < 0.00952796 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-05, avg # of iterations = 1.7 total cpu time spent up to now is 21.4 secs total energy = -105.98912316 Ry Harris-Foulkes estimate = -105.99048911 Ry estimated scf accuracy < 0.01048212 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23.4 secs total energy = -105.98793638 Ry Harris-Foulkes estimate = -105.98931444 Ry estimated scf accuracy < 0.00430278 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.2 total cpu time spent up to now is 25.4 secs total energy = -105.98850223 Ry Harris-Foulkes estimate = -105.98850496 Ry estimated scf accuracy < 0.00000496 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 3.7 total cpu time spent up to now is 28.0 secs total energy = -105.98850421 Ry Harris-Foulkes estimate = -105.98850513 Ry estimated scf accuracy < 0.00000435 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 30.0 secs total energy = -105.98850422 Ry Harris-Foulkes estimate = -105.98850443 Ry estimated scf accuracy < 0.00000073 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 31.9 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 = -105.98850430 Ry Harris-Foulkes estimate = -105.98850431 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.37558696 Ry hartree contribution = 37.12004894 Ry xc contribution = -26.14808939 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 : 1.64s CPU 1.77s WALL ( 1 calls) electrons : 28.89s CPU 29.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.28s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 24.31s CPU 24.89s WALL ( 13 calls) sum_band : 4.01s CPU 4.03s WALL ( 13 calls) v_of_rho : 0.41s CPU 0.42s WALL ( 14 calls) mix_rho : 0.11s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.32s WALL ( 189 calls) cegterg : 21.23s CPU 21.74s WALL ( 91 calls) Called by sum_band: Called by *egterg: h_psi : 17.37s CPU 17.41s WALL ( 296 calls) g_psi : 0.10s CPU 0.10s WALL ( 198 calls) cdiaghg : 1.21s CPU 1.22s WALL ( 289 calls) Called by h_psi: add_vuspsi : 0.78s CPU 0.77s WALL ( 296 calls) General routines calbec : 0.75s CPU 0.76s WALL ( 296 calls) fft : 0.19s CPU 0.20s WALL ( 154 calls) fftw : 17.54s CPU 17.57s WALL ( 24574 calls) davcio : 0.00s CPU 0.01s WALL ( 7 calls) Parallel routines fft_scatter : 1.01s CPU 1.02s WALL ( 24728 calls) PWSCF : 31.08s CPU 32.46s WALL This run was terminated on: 15:31:35 15May2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=