Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:16: 2 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 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Message from routine setup: no reason to have ecutrho>4*ecutwfc G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1725 1137 305 100451 54695 7637 bravais-lattice index = 6 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 3240.0000 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 150.0000 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)= 1.875000 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 1.875000 ) 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 0.533333 ) 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 PseudoPot. # 2 for H read from file: /scratch/scitas/nvarini/espresso_trunk_svn/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) H 1.00 1.00000 H ( 1.00) 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Al tau( 2) = ( 0.0000000 0.0000000 0.3750000 ) 3 Al tau( 3) = ( -0.0277987 0.0000000 0.7553751 ) 4 H tau( 4) = ( 0.1926901 0.0000000 0.9375000 ) 5 Al tau( 5) = ( -0.0277987 0.0000000 1.1196248 ) 6 Al tau( 6) = ( 0.0000000 0.0000000 1.5000000 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.1333333), wk = 2.0000000 Dense grid: 100451 G-vectors FFT dimensions: ( 48, 48, 90) Smooth grid: 54695 G-vectors FFT dimensions: ( 40, 40, 72) Estimated max dynamical RAM per process > 64.08MB Initial potential from superposition of free atoms Check: negative starting charge= -0.005986 starting charge 15.98969, renormalised to 16.00000 negative rho (up, down): 5.990E-03 0.000E+00 Starting wfc are 21 randomized atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 90.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.545E-04 0.000E+00 total cpu time spent up to now is 0.4 secs total energy = -21.20290965 Ry Harris-Foulkes estimate = -21.39413616 Ry estimated scf accuracy < 0.35297177 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.0 negative rho (up, down): 4.166E-07 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -21.04717747 Ry Harris-Foulkes estimate = -21.50646410 Ry estimated scf accuracy < 1.40753631 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.0 total cpu time spent up to now is 0.7 secs total energy = -21.24374694 Ry Harris-Foulkes estimate = -21.37707281 Ry estimated scf accuracy < 0.60328613 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -21.30276847 Ry Harris-Foulkes estimate = -21.30778562 Ry estimated scf accuracy < 0.02150193 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1.0 secs total energy = -21.30600775 Ry Harris-Foulkes estimate = -21.30634730 Ry estimated scf accuracy < 0.00088231 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1.2 secs total energy = -21.30627367 Ry Harris-Foulkes estimate = -21.30639706 Ry estimated scf accuracy < 0.00054775 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.4 secs total energy = -21.30632699 Ry Harris-Foulkes estimate = -21.30634019 Ry estimated scf accuracy < 0.00007224 Ry iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.5 secs total energy = -21.30633444 Ry Harris-Foulkes estimate = -21.30633508 Ry estimated scf accuracy < 0.00000344 Ry iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.7 secs total energy = -21.30633531 Ry Harris-Foulkes estimate = -21.30633584 Ry estimated scf accuracy < 0.00000147 Ry iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.9 secs total energy = -21.30633544 Ry Harris-Foulkes estimate = -21.30633549 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2.1 secs total energy = -21.30633548 Ry Harris-Foulkes estimate = -21.30633548 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2.2 secs End of self-consistent calculation k = 0.2500 0.2500 0.1333 ( 6846 PWs) bands (ev): -9.3603 -8.1919 -7.2750 -5.8759 -4.4615 -3.3622 -2.5259 -2.1821 -2.0345 -1.3396 -1.0607 -0.6818 the Fermi energy is -2.0974 ev ! total energy = -21.30633548 Ry Harris-Foulkes estimate = -21.30633548 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.23035309 Ry hartree contribution = 8.88163149 Ry xc contribution = -7.58890027 Ry ewald contribution = -8.36571904 Ry smearing contrib. (-TS) = -0.00299457 Ry convergence has been achieved in 12 iterations Writing output data file alh.save init_run : 0.17s CPU 0.20s WALL ( 1 calls) electrons : 1.95s CPU 1.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.06s WALL ( 1 calls) potinit : 0.04s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 1.02s CPU 1.02s WALL ( 12 calls) sum_band : 0.45s CPU 0.45s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 13 calls) mix_rho : 0.21s CPU 0.22s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 25 calls) cegterg : 0.97s CPU 0.97s WALL ( 12 calls) Called by sum_band: Called by *egterg: h_psi : 0.89s CPU 0.88s WALL ( 43 calls) g_psi : 0.01s CPU 0.01s WALL ( 30 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 42 calls) Called by h_psi: h_psi:pot : 0.88s CPU 0.88s WALL ( 43 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 43 calls) vloc_psi : 0.84s CPU 0.83s WALL ( 43 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 43 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 43 calls) fft : 0.25s CPU 0.26s WALL ( 87 calls) ffts : 0.03s CPU 0.03s WALL ( 25 calls) fftw : 0.82s CPU 0.82s WALL ( 916 calls) interpolate : 0.12s CPU 0.13s WALL ( 25 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.21s CPU 0.21s WALL ( 1028 calls) PWSCF : 2.16s CPU 2.28s WALL This run was terminated on: 20:16: 4 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=