Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:42 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 681 681 241 5115 5115 1031 bravais-lattice index = 6 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 648.0000 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.375000 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 0.375000 ) 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 2.666667 ) 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 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1333333 k( 2) = ( 0.0000000 0.0000000 0.1777778), wk = 0.2666667 k( 3) = ( 0.0000000 0.0000000 0.3555556), wk = 0.2666667 k( 4) = ( 0.0000000 0.0000000 0.5333333), wk = 0.2666667 k( 5) = ( 0.0000000 0.0000000 0.7111111), wk = 0.2666667 k( 6) = ( 0.0000000 0.0000000 0.8888889), wk = 0.2666667 k( 7) = ( 0.0000000 0.0000000 1.0666667), wk = 0.2666667 k( 8) = ( 0.0000000 0.0000000 1.2444444), wk = 0.2666667 Dense grid: 5115 G-vectors FFT dimensions: ( 30, 30, 12) Estimated max dynamical RAM per process > 3.60MB Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 negative rho (up, down): 1.030E-06 0.000E+00 Starting wfc are 4 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.0 secs per-process dynamical memory: 39.9 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 0.1 secs total energy = -4.01096411 Ry Harris-Foulkes estimate = -4.03007620 Ry estimated scf accuracy < 0.04295194 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 1.1 total cpu time spent up to now is 0.1 secs total energy = -4.01643591 Ry Harris-Foulkes estimate = -4.01653617 Ry estimated scf accuracy < 0.00072613 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 5.4 total cpu time spent up to now is 0.2 secs total energy = -4.01653215 Ry Harris-Foulkes estimate = -4.01652837 Ry estimated scf accuracy < 0.00004805 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 2.1 total cpu time spent up to now is 0.2 secs total energy = -4.01653374 Ry Harris-Foulkes estimate = -4.01653372 Ry estimated scf accuracy < 0.00000011 Ry iteration # 5 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 2.6 total cpu time spent up to now is 0.2 secs total energy = -4.01653385 Ry Harris-Foulkes estimate = -4.01653384 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 645 PWs) bands (ev): -8.4054 -2.2030 -2.2030 0.6408 1.9871 3.8233 k = 0.0000 0.0000 0.1778 ( 625 PWs) bands (ev): -8.2879 -2.0946 -2.0946 0.7532 2.1046 3.9400 k = 0.0000 0.0000 0.3556 ( 637 PWs) bands (ev): -7.9429 -1.7716 -1.7716 1.0846 2.4567 4.2898 k = 0.0000 0.0000 0.5333 ( 641 PWs) bands (ev): -7.3732 -1.2327 -1.2327 1.6151 3.0433 4.8720 k = 0.0000 0.0000 0.7111 ( 642 PWs) bands (ev): -6.5891 -0.4777 -0.4777 2.2341 3.8638 4.7596 k = 0.0000 0.0000 0.8889 ( 642 PWs) bands (ev): -5.6086 0.4925 0.4925 2.0531 4.1715 4.9168 k = 0.0000 0.0000 1.0667 ( 654 PWs) bands (ev): -4.4797 0.6140 1.6756 1.6756 5.1117 6.1979 k = 0.0000 0.0000 1.2444 ( 654 PWs) bands (ev): -3.3883 -0.7380 3.0462 3.0462 4.7967 4.7967 the Fermi energy is -1.7808 ev ! total energy = -4.01653385 Ry Harris-Foulkes estimate = -4.01653385 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.40752097 Ry hartree contribution = 1.56343649 Ry xc contribution = -1.38927660 Ry ewald contribution = -1.78254032 Ry smearing contrib. (-TS) = -0.00063245 Ry convergence has been achieved in 6 iterations Writing output data file alw.save init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.24s CPU 0.25s 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 : 0.19s CPU 0.20s WALL ( 6 calls) sum_band : 0.04s CPU 0.04s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 104 calls) cegterg : 0.18s CPU 0.19s WALL ( 48 calls) Called by sum_band: Called by *egterg: h_psi : 0.15s CPU 0.16s WALL ( 199 calls) g_psi : 0.00s CPU 0.00s WALL ( 143 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 191 calls) Called by h_psi: h_psi:pot : 0.15s CPU 0.15s WALL ( 199 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 199 calls) vloc_psi : 0.15s CPU 0.15s WALL ( 199 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 199 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 199 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) fftw : 0.15s CPU 0.15s WALL ( 1926 calls) davcio : 0.00s CPU 0.00s WALL ( 8 calls) Parallel routines fft_scatter : 0.02s CPU 0.02s WALL ( 1953 calls) PWSCF : 0.29s CPU 0.32s WALL This run was terminated on: 20:15:43 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=