Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:57 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/wiki/index.php/Citing_Quantum-ESPRESSO 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 Waiting for input... bravais-lattice index = 2 lattice parameter (a_0) = 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-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 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 a_0) 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/a_0) 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 Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b 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) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 107, 6) NL pseudopotentials 0.01 Mb ( 107, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 107, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 1.4 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.6 total cpu time spent up to now is 0.11 secs total energy = -4.18481746 Ry Harris-Foulkes estimate = -4.18557742 Ry estimated scf accuracy < 0.00593812 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.13 secs total energy = -4.18481626 Ry Harris-Foulkes estimate = -4.18484395 Ry estimated scf accuracy < 0.00046783 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 1.2 total cpu time spent up to now is 0.15 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7426 16.7436 20.1800 20.1800 24.1730 24.1730 k =-0.3750 0.3750-0.1250 ( 100 PWs) bands (ev): -0.4002 10.5640 15.0578 20.2798 22.2937 22.3028 k = 0.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0036 5.2364 16.0326 17.3403 19.1725 23.3130 k = 0.1250-0.1250 0.3750 ( 105 PWs) bands (ev): -1.5640 13.6755 17.3103 18.8474 20.1260 22.7030 k =-0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 0.7490 11.5561 13.9825 15.3806 16.8442 20.9950 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1684 7.3421 9.7866 12.0732 20.3597 24.5667 k = 0.3750 0.1250 0.6250 ( 103 PWs) bands (ev): 1.8829 8.4277 12.9760 15.1051 21.3127 23.4602 k =-0.1250-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0831 8.6647 10.5476 14.4197 15.7425 20.0607 k =-0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7478 7.4156 19.3074 19.3074 21.3021 21.3021 k = 0.3750-0.3750 1.1250 ( 101 PWs) bands (ev): 4.1112 6.2846 10.9035 16.3676 18.2377 26.3756 the Fermi energy is 8.4061 ev ! total energy = -4.18481910 Ry Harris-Foulkes estimate = -4.18481903 Ry estimated scf accuracy < 0.00000026 Ry The total energy is the sum of the following terms: one-electron contribution = 2.94427304 Ry hartree contribution = 0.01031868 Ry xc contribution = -1.63504532 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = -0.00253097 Ry convergence has been achieved in 3 iterations Writing output data file pwscf.save init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.07s CPU 0.08s 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 : 0.06s CPU 0.06s WALL ( 4 calls) sum_band : 0.01s CPU 0.01s WALL ( 4 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls) mix_rho : 0.00s CPU 0.00s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 90 calls) cegterg : 0.05s CPU 0.06s WALL ( 40 calls) Called by *egterg: h_psi : 0.05s CPU 0.05s WALL ( 114 calls) g_psi : 0.00s CPU 0.00s WALL ( 64 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 94 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 114 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 114 calls) fft : 0.00s CPU 0.00s WALL ( 17 calls) fftw : 0.05s CPU 0.05s WALL ( 1508 calls) davcio : 0.00s CPU 0.00s WALL ( 130 calls) PWSCF : 0.20s CPU 0.22s WALL This run was terminated on: 7:40:57 30Aug2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=