Program PWSCF v.6.4.1 starts on 13Oct2019 at 0:16:32 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 Message from routine setup: DEPRECATED: symmetry with ibrav=0, use correct ibrav instead Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 319 319 93 8994 8994 1439 Max 321 321 94 8995 8995 1442 Sum 1281 1281 373 35979 35979 5763 bravais-lattice index = 0 lattice parameter (alat) = 7.5684 a.u. unit-cell volume = 454.8200 (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 = 70.0000 Ry charge density cutoff = 280.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) Using LIBXC version = 4 3 4 nstep = 0 celldm(1)= 7.568353 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) = ( 0.998724 0.000000 0.000000 ) a(2) = ( 0.000000 0.998724 0.000000 ) a(3) = ( 0.000000 0.000000 1.051827 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.001277 0.000000 0.000000 ) b(2) = ( 0.000000 1.001277 0.000000 ) b(3) = ( 0.000000 0.000000 0.950727 ) PseudoPot. # 1 for Ba read from file: ../../pseudopentential/PBE/Ba.PBE.UPF MD5 check sum: 491718c35c105b727ba5d09dca8ddd42 Pseudo is Norm-conserving, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1179 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 PseudoPot. # 2 for Ti read from file: ../../pseudopentential/PBE/Ti.PBE.UPF MD5 check sum: ef00b37c8db212271ec0a59fa5feb64f Pseudo is Norm-conserving, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1156 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 PseudoPot. # 3 for O read from file: ../../pseudopentential/PBE/O.PBE.UPF MD5 check sum: b0fbb2a58992541958bae67740d3c628 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1130 points, 1 beta functions with: l(1) = 1 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 16.00000 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 0.0093134 ) 2 Ti tau( 2) = ( 0.4993621 0.4993621 0.5536137 ) 3 O tau( 3) = ( 0.4993621 0.4993621 1.0077244 ) 4 O tau( 4) = ( 0.4993621 0.0000000 0.5031620 ) 5 O tau( 5) = ( 0.0000000 0.4993621 0.5031620 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1584545), wk = 0.0185185 k( 3) = ( 0.0000000 0.0000000 0.3169090), wk = 0.0185185 k( 4) = ( 0.0000000 0.0000000 -0.4753635), wk = 0.0092593 k( 5) = ( 0.0000000 0.1668796 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.1668796 0.1584545), wk = 0.0740741 k( 7) = ( 0.0000000 0.1668796 0.3169090), wk = 0.0740741 k( 8) = ( 0.0000000 0.1668796 -0.4753635), wk = 0.0370370 k( 9) = ( 0.0000000 0.3337591 0.0000000), wk = 0.0370370 k( 10) = ( 0.0000000 0.3337591 0.1584545), wk = 0.0740741 k( 11) = ( 0.0000000 0.3337591 0.3169090), wk = 0.0740741 k( 12) = ( 0.0000000 0.3337591 -0.4753635), wk = 0.0370370 k( 13) = ( 0.0000000 -0.5006387 0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 -0.5006387 0.1584545), wk = 0.0370370 k( 15) = ( 0.0000000 -0.5006387 0.3169090), wk = 0.0370370 k( 16) = ( 0.0000000 -0.5006387 -0.4753635), wk = 0.0185185 k( 17) = ( 0.1668796 0.1668796 0.0000000), wk = 0.0370370 k( 18) = ( 0.1668796 0.1668796 0.1584545), wk = 0.0740741 k( 19) = ( 0.1668796 0.1668796 0.3169090), wk = 0.0740741 k( 20) = ( 0.1668796 0.1668796 -0.4753635), wk = 0.0370370 k( 21) = ( 0.1668796 0.3337591 0.0000000), wk = 0.0740741 k( 22) = ( 0.1668796 0.3337591 0.1584545), wk = 0.1481481 k( 23) = ( 0.1668796 0.3337591 0.3169090), wk = 0.1481481 k( 24) = ( 0.1668796 0.3337591 -0.4753635), wk = 0.0740741 k( 25) = ( 0.1668796 -0.5006387 0.0000000), wk = 0.0370370 k( 26) = ( 0.1668796 -0.5006387 0.1584545), wk = 0.0740741 k( 27) = ( 0.1668796 -0.5006387 0.3169090), wk = 0.0740741 k( 28) = ( 0.1668796 -0.5006387 -0.4753635), wk = 0.0370370 k( 29) = ( 0.3337591 0.3337591 0.0000000), wk = 0.0370370 k( 30) = ( 0.3337591 0.3337591 0.1584545), wk = 0.0740741 k( 31) = ( 0.3337591 0.3337591 0.3169090), wk = 0.0740741 k( 32) = ( 0.3337591 0.3337591 -0.4753635), wk = 0.0370370 k( 33) = ( 0.3337591 -0.5006387 0.0000000), wk = 0.0370370 k( 34) = ( 0.3337591 -0.5006387 0.1584545), wk = 0.0740741 k( 35) = ( 0.3337591 -0.5006387 0.3169090), wk = 0.0740741 k( 36) = ( 0.3337591 -0.5006387 -0.4753635), wk = 0.0370370 k( 37) = ( -0.5006387 -0.5006387 0.0000000), wk = 0.0092593 k( 38) = ( -0.5006387 -0.5006387 0.1584545), wk = 0.0185185 k( 39) = ( -0.5006387 -0.5006387 0.3169090), wk = 0.0185185 k( 40) = ( -0.5006387 -0.5006387 -0.4753635), wk = 0.0092593 Dense grid: 35979 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 26.30 MB Estimated total dynamical RAM > 105.21 MB Initial potential from superposition of free atoms starting charge 35.00000, renormalised to 40.00000 Starting wfcs are 30 randomized atomic wfcs Writing output data file BTO.save/ Message from routine add_xml_clocks_pw: label not found : electrons init_run : 1.76s CPU 1.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.93s CPU 1.00s WALL ( 1 calls) potinit : 0.36s CPU 0.36s WALL ( 1 calls) hinit0 : 0.39s CPU 0.39s WALL ( 1 calls) Called by electrons: v_of_rho : 0.07s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 40 calls) Called by sum_band: Called by *egterg: h_psi : 0.73s CPU 0.78s WALL ( 40 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 40 calls) Called by h_psi: h_psi:pot : 0.72s CPU 0.78s WALL ( 40 calls) h_psi:calbec : 0.02s CPU 0.03s WALL ( 40 calls) vloc_psi : 0.67s CPU 0.72s WALL ( 40 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 40 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 40 calls) fft : 0.00s CPU 0.01s WALL ( 10 calls) fftw : 0.60s CPU 0.64s WALL ( 2400 calls) davcio : 0.00s CPU 0.01s WALL ( 40 calls) Parallel routines fft_scatt_xy : 0.08s CPU 0.09s WALL ( 2410 calls) fft_scatt_yz : 0.17s CPU 0.17s WALL ( 2410 calls) PWSCF : 1.89s CPU 3.09s WALL This run was terminated on: 0:16:36 13Oct2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------