Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:42:19 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 Serial multi-threaded version, running on 4 processor cores Reading input from berry.in 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 869 437 121 19213 6763 1021 bravais-lattice index = 1 lattice parameter (alat) = 7.3699 a.u. unit-cell volume = 400.2993 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 25 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.369900 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 Pb read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Pb.pz-d-van.UPF MD5 check sum: 4e1e5920686a026ae26139ac417581ff Pseudo is Ultrasoft, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 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 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for Ti read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Ti.pz-sp-van_ak.UPF MD5 check sum: 545d0e6e05332b8871a8093f427cb0ca Pseudo is Ultrasoft, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 851 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 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for O read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-van_ak.UPF MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O ( 1.00) 8 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0100000 ) 2 Ti tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.0000000 0.5000000 0.5000000 ) 4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 ) 5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000 Dense grid: 19213 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 6763 G-vectors FFT dimensions: ( 24, 24, 24) Real space treatment of Q(r) Estimated max dynamical RAM per process > 15.39MB Initializing real-space augmentation for DENSE grid Initial potential from superposition of free atoms starting charge 42.99817, renormalised to 44.00000 Starting wfc are 31 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 31.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 1.4 secs total energy = -333.60167267 Ry Harris-Foulkes estimate = -334.03101592 Ry estimated scf accuracy < 0.95019102 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.5 secs total energy = -333.69031868 Ry Harris-Foulkes estimate = -333.76297122 Ry estimated scf accuracy < 0.17840499 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 4.0 total cpu time spent up to now is 1.5 secs total energy = -333.70249145 Ry Harris-Foulkes estimate = -333.71882272 Ry estimated scf accuracy < 0.03656762 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-05, avg # of iterations = 3.0 total cpu time spent up to now is 1.6 secs total energy = -333.70373397 Ry Harris-Foulkes estimate = -333.70696877 Ry estimated scf accuracy < 0.00678032 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1.7 secs total energy = -333.70457129 Ry Harris-Foulkes estimate = -333.70513376 Ry estimated scf accuracy < 0.00186008 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1.8 secs total energy = -333.70469915 Ry Harris-Foulkes estimate = -333.70475138 Ry estimated scf accuracy < 0.00017394 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1.9 secs total energy = -333.70473819 Ry Harris-Foulkes estimate = -333.70474029 Ry estimated scf accuracy < 0.00001770 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2.0 secs total energy = -333.70473568 Ry Harris-Foulkes estimate = -333.70473827 Ry estimated scf accuracy < 0.00001196 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2.1 secs total energy = -333.70473409 Ry Harris-Foulkes estimate = -333.70473565 Ry estimated scf accuracy < 0.00000432 Ry iteration # 10 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2.2 secs total energy = -333.70473455 Ry Harris-Foulkes estimate = -333.70473448 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2.3 secs total energy = -333.70473434 Ry Harris-Foulkes estimate = -333.70473429 Ry estimated scf accuracy < 6.3E-09 Ry iteration # 12 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2.4 secs total energy = -333.70473416 Ry Harris-Foulkes estimate = -333.70473414 Ry estimated scf accuracy < 3.4E-09 Ry iteration # 13 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.61E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2.4 secs total energy = -333.70473403 Ry Harris-Foulkes estimate = -333.70473402 Ry estimated scf accuracy < 7.4E-11 Ry iteration # 14 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2.5 secs total energy = -333.70473394 Ry Harris-Foulkes estimate = -333.70473393 Ry estimated scf accuracy < 2.1E-11 Ry iteration # 15 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2.6 secs total energy = -333.70473387 Ry Harris-Foulkes estimate = -333.70473387 Ry estimated scf accuracy < 8.7E-12 Ry iteration # 16 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2.7 secs total energy = -333.70473383 Ry Harris-Foulkes estimate = -333.70473382 Ry estimated scf accuracy < 1.1E-12 Ry iteration # 17 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2.8 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 847 PWs) bands (ev): -44.7169 -21.3445 -21.3438 -21.3433 -5.9779 -5.3823 -5.3756 -4.4765 -4.4701 -4.3687 -4.2002 -4.1896 3.6050 6.7162 6.7183 7.5247 7.7689 7.7697 9.7732 9.9290 9.9324 10.1485 13.9190 14.4125 14.4137 highest occupied, lowest unoccupied level (ev): 10.1485 13.9190 ! total energy = -333.70473379 Ry Harris-Foulkes estimate = -333.70473379 Ry estimated scf accuracy < 7.2E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -80.21385371 Ry hartree contribution = 67.70833182 Ry xc contribution = -49.65656888 Ry ewald contribution = -271.54264303 Ry convergence has been achieved in 17 iterations Writing output data file pwscf.save init_run : 1.26s CPU 1.17s WALL ( 1 calls) electrons : 3.54s CPU 1.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.07s CPU 0.03s WALL ( 1 calls) potinit : 0.03s CPU 0.02s WALL ( 1 calls) realus : 0.20s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 2.48s CPU 1.01s WALL ( 17 calls) sum_band : 0.70s CPU 0.25s WALL ( 17 calls) v_of_rho : 0.18s CPU 0.05s WALL ( 18 calls) newd : 0.10s CPU 0.10s WALL ( 18 calls) mix_rho : 0.06s CPU 0.06s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.02s WALL ( 35 calls) cegterg : 2.36s CPU 0.97s WALL ( 17 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.00s WALL ( 17 calls) addusdens : 0.04s CPU 0.03s WALL ( 17 calls) Called by *egterg: h_psi : 1.96s CPU 0.59s WALL ( 64 calls) s_psi : 0.10s CPU 0.09s WALL ( 64 calls) g_psi : 0.00s CPU 0.00s WALL ( 46 calls) cdiaghg : 0.11s CPU 0.08s WALL ( 63 calls) Called by h_psi: h_psi:pot : 1.96s CPU 0.59s WALL ( 64 calls) h_psi:calbec : 0.28s CPU 0.09s WALL ( 64 calls) vloc_psi : 1.57s CPU 0.41s WALL ( 64 calls) add_vuspsi : 0.11s CPU 0.09s WALL ( 64 calls) General routines calbec : 0.39s CPU 0.13s WALL ( 81 calls) fft : 0.21s CPU 0.11s WALL ( 122 calls) ffts : 0.02s CPU 0.01s WALL ( 35 calls) fftw : 1.57s CPU 0.40s WALL ( 2487 calls) interpolate : 0.12s CPU 0.04s WALL ( 35 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) PWSCF : 4.94s CPU 2.82s WALL This run was terminated on: 23:42:22 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=