Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:22 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 474 474 120 15666 15666 1952 Max 476 476 121 15668 15668 1953 Sum 1901 1901 481 62669 62669 7809 bravais-lattice index = 1 lattice parameter (alat) = 20.0000 a.u. unit-cell volume = 8000.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3500 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 20.000000 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 Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98154 Al( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 62669 G-vectors FFT dimensions: ( 50, 50, 50) Occupations read from input 2.0000 0.3333 0.3333 0.3333 0.0000 0.0000 Estimated max dynamical RAM per process > 9.54Mb Estimated total allocated dynamical RAM > 38.17Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.005717 starting charge 2.99794, renormalised to 3.00000 negative rho (up, down): 5.721E-03 0.000E+00 Starting wfc are 4 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.1 secs per-process dynamical memory: 9.8 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.35 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 11.0 negative rho (up, down): 2.909E-03 0.000E+00 total cpu time spent up to now is 0.3 secs total energy = -3.87516236 Ry Harris-Foulkes estimate = -3.87508899 Ry estimated scf accuracy < 0.00000728 Ry iteration # 2 ecut= 15.00 Ry beta=0.35 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 3.0 negative rho (up, down): 3.284E-05 0.000E+00 total cpu time spent up to now is 0.4 secs total energy = -3.87524740 Ry Harris-Foulkes estimate = -3.87516257 Ry estimated scf accuracy < 0.00000286 Ry iteration # 3 ecut= 15.00 Ry beta=0.35 Davidson diagonalization with overlap ethr = 9.54E-08, avg # of iterations = 5.0 negative rho (up, down): 9.165E-06 0.000E+00 total cpu time spent up to now is 0.4 secs total energy = -3.87524880 Ry Harris-Foulkes estimate = -3.87524796 Ry estimated scf accuracy < 0.00000005 Ry iteration # 4 ecut= 15.00 Ry beta=0.35 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 3.0 negative rho (up, down): 1.331E-08 0.000E+00 total cpu time spent up to now is 0.5 secs total energy = -3.87524911 Ry Harris-Foulkes estimate = -3.87524883 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 15.00 Ry beta=0.35 Davidson diagonalization with overlap ethr = 6.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -7.5788 -2.5531 -2.5531 -2.5531 -0.4278 0.7011 highest occupied, lowest unoccupied level (ev): -2.5531 -0.4278 ! total energy = -3.87524912 Ry Harris-Foulkes estimate = -3.87524911 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.07453889 Ry hartree contribution = 1.65114339 Ry xc contribution = -1.17506967 Ry ewald contribution = -1.27678394 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save init_run : 0.06s CPU 0.07s WALL ( 1 calls) electrons : 0.40s CPU 0.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.28s CPU 0.33s WALL ( 6 calls) sum_band : 0.04s CPU 0.06s WALL ( 6 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 6 calls) mix_rho : 0.02s CPU 0.02s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 13 calls) cegterg : 0.28s CPU 0.33s WALL ( 6 calls) Called by sum_band: Called by *egterg: h_psi : 0.22s CPU 0.25s WALL ( 38 calls) g_psi : 0.00s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 36 calls) Called by h_psi: h_psi:pot : 0.22s CPU 0.25s WALL ( 38 calls) h_psi:calbec : 0.01s CPU 0.00s WALL ( 38 calls) vloc_psi : 0.21s CPU 0.24s WALL ( 38 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 38 calls) General routines calbec : 0.01s CPU 0.00s WALL ( 38 calls) fft : 0.03s CPU 0.04s WALL ( 25 calls) fftw : 0.22s CPU 0.26s WALL ( 322 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.04s CPU 0.07s WALL ( 347 calls) PWSCF : 0.50s CPU 0.59s WALL This run was terminated on: 15: 2:23 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=