Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:37 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 1 processors 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 Found symmetry operation: I + ( -0.5000 -0.5000 0.5000) This is a supercell, fractional translations are disabled G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 137 137 45 1675 1675 343 bravais-lattice index = 6 lattice parameter (alat) = 5.3000 a.u. unit-cell volume = 210.5121 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 7 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)= 5.300000 celldm(2)= 0.000000 celldm(3)= 1.414000 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 1.414000 ) 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 0.707214 ) PseudoPot. # 1 for Al read from file: /scratch/scitas/nvarini/espresso_trunk_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) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al tau( 2) = ( 0.5000000 0.5000000 0.7070000 ) number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.0884017), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.2652051), wk = 0.2500000 k( 3) = ( 0.1250000 0.3750000 0.0884017), wk = 0.5000000 k( 4) = ( 0.1250000 0.3750000 0.2652051), wk = 0.5000000 k( 5) = ( 0.3750000 0.3750000 0.0884017), wk = 0.2500000 k( 6) = ( 0.3750000 0.3750000 0.2652051), wk = 0.2500000 Dense grid: 1675 G-vectors FFT dimensions: ( 15, 15, 20) Estimated max dynamical RAM per process > 1.27MB Initial potential from superposition of free atoms starting charge 5.99589, renormalised to 6.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 41.7 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.8 total cpu time spent up to now is 0.1 secs total energy = -8.38809574 Ry Harris-Foulkes estimate = -8.38971330 Ry estimated scf accuracy < 0.01175665 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 0.1 secs total energy = -8.38808717 Ry Harris-Foulkes estimate = -8.38814616 Ry estimated scf accuracy < 0.00091239 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -8.38809416 Ry Harris-Foulkes estimate = -8.38809396 Ry estimated scf accuracy < 0.00000069 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 2.3 total cpu time spent up to now is 0.1 secs total energy = -8.38809435 Ry Harris-Foulkes estimate = -8.38809436 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-10, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.0884 ( 212 PWs) bands (ev): -2.4411 4.3725 8.9470 10.1958 11.9332 16.5481 17.5959 k = 0.1250 0.1250 0.2652 ( 203 PWs) bands (ev): -1.2629 1.0464 11.2585 12.7731 13.3803 14.4067 14.8822 k = 0.1250 0.3750 0.0884 ( 208 PWs) bands (ev): -0.1040 4.3944 6.5704 10.8409 11.1543 13.3454 15.2691 k = 0.1250 0.3750 0.2652 ( 208 PWs) bands (ev): 1.0432 3.2952 5.5205 7.6930 14.2652 16.2585 16.3295 k = 0.3750 0.3750 0.0884 ( 210 PWs) bands (ev): 2.1738 5.9962 7.3269 8.7901 11.0636 12.3127 13.2977 k = 0.3750 0.3750 0.2652 ( 206 PWs) bands (ev): 3.2925 5.4833 7.0424 8.5964 9.1428 10.6693 12.3630 the Fermi energy is 7.8183 ev ! total energy = -8.38809435 Ry Harris-Foulkes estimate = -8.38809435 Ry estimated scf accuracy < 9.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 5.87414668 Ry hartree contribution = 0.01968263 Ry xc contribution = -3.27125548 Ry ewald contribution = -11.01107640 Ry smearing contrib. (-TS) = 0.00040822 Ry convergence has been achieved in 5 iterations Writing output data file al.save init_run : 0.01s CPU 0.02s WALL ( 1 calls) electrons : 0.09s CPU 0.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.07s CPU 0.08s WALL ( 6 calls) sum_band : 0.01s CPU 0.02s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 78 calls) cegterg : 0.07s CPU 0.07s WALL ( 36 calls) Called by sum_band: Called by *egterg: h_psi : 0.06s CPU 0.06s WALL ( 109 calls) g_psi : 0.00s CPU 0.00s WALL ( 67 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 97 calls) Called by h_psi: h_psi:pot : 0.06s CPU 0.06s WALL ( 109 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 109 calls) vloc_psi : 0.06s CPU 0.06s WALL ( 109 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 109 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 109 calls) fft : 0.00s CPU 0.00s WALL ( 25 calls) fftw : 0.06s CPU 0.06s WALL ( 1536 calls) davcio : 0.00s CPU 0.00s WALL ( 6 calls) Parallel routines fft_scatter : 0.01s CPU 0.01s WALL ( 1561 calls) PWSCF : 0.13s CPU 0.20s WALL This run was terminated on: 20:15:37 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=