Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 14:59:56 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 4 processors 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 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 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 129 129 40 2231 2231 375 Max 130 130 41 2232 2232 376 Sum 517 517 161 8925 8925 1503 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 = 30.0000 Ry charge density cutoff = 120.0000 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/pietro/espresso-svn/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/pietro/espresso-svn/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/pietro/espresso-svn/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= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.2500000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.5000000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000 k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.5000000 k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.2500000 Dense grid: 8925 G-vectors FFT dimensions: ( 25, 25, 25) Estimated max dynamical RAM per process > 3.43Mb Estimated total allocated dynamical RAM > 13.72Mb 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 0.6 secs per-process dynamical memory: 16.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 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 0.8 secs total energy = -333.58075560 Ry Harris-Foulkes estimate = -334.03145446 Ry estimated scf accuracy < 0.99644592 Ry iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 2.8 total cpu time spent up to now is 1.1 secs total energy = -333.69877583 Ry Harris-Foulkes estimate = -333.78005537 Ry estimated scf accuracy < 0.21373593 Ry iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 2.8 total cpu time spent up to now is 1.4 secs total energy = -333.71745261 Ry Harris-Foulkes estimate = -333.73663798 Ry estimated scf accuracy < 0.04399211 Ry iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 3.3 total cpu time spent up to now is 1.7 secs total energy = -333.72049465 Ry Harris-Foulkes estimate = -333.72387219 Ry estimated scf accuracy < 0.00715599 Ry iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-05, avg # of iterations = 3.5 total cpu time spent up to now is 2.0 secs total energy = -333.72143593 Ry Harris-Foulkes estimate = -333.72206063 Ry estimated scf accuracy < 0.00174491 Ry iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.3 secs total energy = -333.72157452 Ry Harris-Foulkes estimate = -333.72163447 Ry estimated scf accuracy < 0.00016533 Ry iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 3.3 total cpu time spent up to now is 2.6 secs total energy = -333.72163697 Ry Harris-Foulkes estimate = -333.72165982 Ry estimated scf accuracy < 0.00010423 Ry iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 1.3 total cpu time spent up to now is 2.9 secs total energy = -333.72162993 Ry Harris-Foulkes estimate = -333.72164139 Ry estimated scf accuracy < 0.00002939 Ry iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 2.8 total cpu time spent up to now is 3.1 secs total energy = -333.72163721 Ry Harris-Foulkes estimate = -333.72163785 Ry estimated scf accuracy < 0.00000274 Ry iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3.4 secs total energy = -333.72163725 Ry Harris-Foulkes estimate = -333.72163745 Ry estimated scf accuracy < 0.00000095 Ry iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.5 total cpu time spent up to now is 3.6 secs total energy = -333.72163728 Ry Harris-Foulkes estimate = -333.72163732 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 3.2 total cpu time spent up to now is 3.9 secs total energy = -333.72163731 Ry Harris-Foulkes estimate = -333.72163731 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 13 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-12, avg # of iterations = 3.0 total cpu time spent up to now is 4.2 secs total energy = -333.72163731 Ry Harris-Foulkes estimate = -333.72163731 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 14 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-12, avg # of iterations = 2.0 total cpu time spent up to now is 4.4 secs total energy = -333.72163731 Ry Harris-Foulkes estimate = -333.72163731 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 15 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-13, avg # of iterations = 3.0 total cpu time spent up to now is 4.7 secs total energy = -333.72163731 Ry Harris-Foulkes estimate = -333.72163731 Ry estimated scf accuracy < 1.5E-11 Ry iteration # 16 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 total cpu time spent up to now is 4.9 secs total energy = -333.72163731 Ry Harris-Foulkes estimate = -333.72163731 Ry estimated scf accuracy < 1.4E-12 Ry iteration # 17 ecut= 30.00 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 5.2 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 1102 PWs) bands (ev): -45.0298 -21.6244 -21.6236 -21.6231 -6.6084 -5.5650 -5.5608 -4.3027 -4.3027 -4.2895 -4.1319 -4.1304 4.3484 7.0599 7.0608 7.7829 8.8894 8.8899 9.6422 9.6980 9.6994 9.8166 13.2845 13.3003 13.3007 k = 0.1250 0.1250 0.3750 ( 1115 PWs) bands (ev): -45.0288 -21.6770 -21.6224 -21.6222 -6.2158 -5.4520 -5.4001 -4.3598 -4.2977 -4.2860 -4.2226 -4.1037 3.6483 6.5969 7.1127 7.5887 8.1823 8.4927 9.1132 9.6895 9.8421 10.5355 13.2181 14.3869 14.3974 k = 0.1250 0.3750 0.3750 ( 1103 PWs) bands (ev): -45.0276 -21.6747 -21.6737 -21.6200 -6.0045 -5.3310 -5.2644 -4.3350 -4.2940 -4.2431 -4.1604 -4.0159 3.3045 6.5548 6.6115 6.9540 7.2627 8.3943 9.1730 9.2250 9.7223 10.4583 14.1913 14.3274 14.8376 k = 0.3750 0.3750 0.3750 ( 1106 PWs) bands (ev): -45.0265 -21.6728 -21.6723 -21.6717 -5.6184 -5.4521 -5.4486 -4.2529 -4.2525 -3.9790 -3.9160 -3.9155 3.9119 5.7453 5.7485 6.4450 6.7958 6.7974 7.6831 10.4096 10.4123 10.4903 14.3622 14.6794 14.6805 k = 0.3750-0.1250 0.1250 ( 1115 PWs) bands (ev): -45.0288 -21.6777 -21.6223 -21.6216 -6.2137 -5.4496 -5.4049 -4.3602 -4.2978 -4.2858 -4.2221 -4.1031 3.6464 6.5937 7.1114 7.5911 8.1831 8.4910 9.1152 9.6883 9.8449 10.5364 13.2195 14.3852 14.3968 k = 0.3750-0.3750 0.1250 ( 1103 PWs) bands (ev): -45.0276 -21.6750 -21.6742 -21.6193 -6.0002 -5.3332 -5.2683 -4.3349 -4.2933 -4.2415 -4.1593 -4.0170 3.3008 6.5547 6.6102 6.9554 7.2639 8.3972 9.1756 9.2248 9.7226 10.4553 14.1916 14.3277 14.8358 highest occupied, lowest unoccupied level (ev): 10.5364 13.2181 ! total energy = -333.72163731 Ry Harris-Foulkes estimate = -333.72163731 Ry estimated scf accuracy < 7.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -80.04340564 Ry hartree contribution = 67.48837839 Ry xc contribution = -49.62396637 Ry ewald contribution = -271.54264368 Ry convergence has been achieved in 17 iterations Writing output data file pwscf.save init_run : 0.35s CPU 0.41s WALL ( 1 calls) electrons : 4.36s CPU 4.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.08s CPU 0.09s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 3.43s CPU 3.55s WALL ( 17 calls) sum_band : 0.65s CPU 0.70s WALL ( 17 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 18 calls) newd : 0.28s CPU 0.30s WALL ( 18 calls) mix_rho : 0.02s CPU 0.01s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 210 calls) cegterg : 3.30s CPU 3.41s WALL ( 102 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.01s WALL ( 102 calls) addusdens : 0.33s CPU 0.33s WALL ( 17 calls) Called by *egterg: h_psi : 1.44s CPU 1.53s WALL ( 367 calls) s_psi : 0.37s CPU 0.34s WALL ( 367 calls) g_psi : 0.01s CPU 0.01s WALL ( 259 calls) cdiaghg : 0.69s CPU 0.68s WALL ( 361 calls) Called by h_psi: h_psi:pot : 1.42s CPU 1.52s WALL ( 367 calls) h_psi:calbec : 0.30s CPU 0.38s WALL ( 367 calls) vloc_psi : 0.79s CPU 0.80s WALL ( 367 calls) add_vuspsi : 0.33s CPU 0.34s WALL ( 367 calls) General routines calbec : 0.42s CPU 0.54s WALL ( 469 calls) fft : 0.00s CPU 0.02s WALL ( 106 calls) fftw : 0.85s CPU 0.85s WALL ( 14800 calls) davcio : 0.00s CPU 0.00s WALL ( 6 calls) Parallel routines fft_scatter : 0.26s CPU 0.27s WALL ( 14906 calls) PWSCF : 4.96s CPU 5.24s WALL This run was terminated on: 15: 0: 1 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=