Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:43: 6 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 30 30 13 216 216 57 Max 31 31 14 218 218 58 Sum 121 121 55 869 869 229 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.500000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -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 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 145 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.51Mb Estimated total allocated dynamical RAM > 2.05Mb Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 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: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.3 total cpu time spent up to now is 0.4 secs total energy = -4.18735487 Ry Harris-Foulkes estimate = -4.18815939 Ry estimated scf accuracy < 0.00586750 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.6 secs total energy = -4.18735042 Ry Harris-Foulkes estimate = -4.18737960 Ry estimated scf accuracy < 0.00045531 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.3 total cpu time spent up to now is 0.7 secs total energy = -4.18735330 Ry Harris-Foulkes estimate = -4.18735322 Ry estimated scf accuracy < 0.00000031 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.7 total cpu time spent up to now is 0.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.2869 ev ! total energy = -4.18735332 Ry Harris-Foulkes estimate = -4.18735332 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93896698 Ry hartree contribution = 0.00984887 Ry xc contribution = -1.63465162 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00031698 Ry convergence has been achieved in 4 iterations Writing output data file aluminum.save init_run : 0.04s CPU 0.05s WALL ( 1 calls) electrons : 0.62s CPU 0.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.04s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.55s CPU 0.66s WALL ( 5 calls) sum_band : 0.06s CPU 0.08s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 1595 calls) cegterg : 0.53s CPU 0.63s WALL ( 725 calls) Called by sum_band: Called by *egterg: h_psi : 0.30s CPU 0.38s WALL ( 2267 calls) g_psi : 0.00s CPU 0.00s WALL ( 1397 calls) cdiaghg : 0.16s CPU 0.19s WALL ( 1977 calls) Called by h_psi: h_psi:pot : 0.30s CPU 0.37s WALL ( 2267 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 2267 calls) vloc_psi : 0.27s CPU 0.34s WALL ( 2267 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 2267 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 2267 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) fftw : 0.28s CPU 0.34s WALL ( 27512 calls) davcio : 0.00s CPU 0.00s WALL ( 145 calls) Parallel routines fft_scatter : 0.10s CPU 0.15s WALL ( 27533 calls) PWSCF : 0.89s CPU 1.02s WALL This run was terminated on: 10:43: 7 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=