Program PWSCF v.4.0 starts ... Today is 29Apr2008 at 18: 4:37 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 Found additional translation: -0.5000 -0.5000 0.0000 Found additional translation: 0.0000 -0.5000 -0.5000 Found additional translation: -0.5000 0.0000 -0.5000 bravais-lattice index = 1 lattice parameter (a_0) = 7.6700 a.u. unit-cell volume = 451.2177 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) celldm(1)= 7.670000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Al read from file Al.pbe-rrkj.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 879 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Al 3.00 1.00000 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 ) 2 Al tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 Al tau( 3) = ( 0.0000000 0.5000000 0.5000000 ) 4 Al tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) number of k points= 4 gaussian broad. (Ry)= 0.0500 ngauss = -1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1666667 0.1666667 0.1666667), wk = 0.5925926 k( 2) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.8888889 k( 3) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.4444444 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0740741 G cutoff = 149.0153 ( 7689 G-vectors) FFT grid: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 976, 10) NL pseudopotentials 0.48 Mb ( 976, 32) Each V/rho on FFT grid 0.24 Mb ( 15625) Each G-vector array 0.06 Mb ( 7689) G-vector shells 0.00 Mb ( 127) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 976, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 32, 10) Arrays for rho mixing 1.91 Mb ( 15625, 8) Initial potential from superposition of free atoms starting charge 11.98964, renormalised to 12.00000 Starting wfc are 16 atomic wfcs total cpu time spent up to now is 0.20 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 1.2 total cpu time spent up to now is 0.50 secs total energy = -16.59824712 Ry Harris-Foulkes estimate = -16.59888968 Ry estimated scf accuracy < 0.02185657 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.62 secs total energy = -16.59851051 Ry Harris-Foulkes estimate = -16.59840323 Ry estimated scf accuracy < 0.00181386 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.0 total cpu time spent up to now is 0.75 secs total energy = -16.59853814 Ry Harris-Foulkes estimate = -16.59853662 Ry estimated scf accuracy < 0.00000101 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-09, avg # of iterations = 3.5 total cpu time spent up to now is 0.93 secs total energy = -16.59854103 Ry Harris-Foulkes estimate = -16.59854104 Ry estimated scf accuracy < 0.00000007 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.07 secs total energy = -16.59854103 Ry Harris-Foulkes estimate = -16.59854103 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1.23 secs total energy = -16.59854104 Ry Harris-Foulkes estimate = -16.59854104 Ry estimated scf accuracy < 3.8E-10 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1.35 secs End of self-consistent calculation k = 0.1667 0.1667 0.1667 ( 943 PWs) bands (ev): -2.4333 3.3724 3.3724 3.3724 8.8754 8.8754 8.8754 9.3357 9.3357 9.3357 k = 0.1667 0.1667-0.5000 ( 950 PWs) bands (ev): -0.4654 -0.4654 5.1376 5.1376 5.4005 5.4005 10.8230 10.8230 10.8313 10.8313 k = 0.1667-0.5000-0.5000 ( 976 PWs) bands (ev): 1.4776 1.4776 1.4776 1.4777 7.1520 7.1520 7.1520 7.1520 12.9055 12.9055 k =-0.5000-0.5000-0.5000 ( 968 PWs) bands (ev): 3.2953 3.2953 3.2953 3.2953 3.5097 3.5097 3.5097 3.5097 19.0941 19.0941 the Fermi energy is 7.9888 ev ! total energy = -16.59854104 Ry Harris-Foulkes estimate = -16.59854104 Ry estimated scf accuracy < 6.4E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 11.27736161 Ry hartree contribution = 0.03346972 Ry xc contribution = -6.40260489 Ry ewald contribution = -21.51956124 Ry smearing contrib. (-TS) = 0.01279376 Ry convergence has been achieved in 7 iterations Writing output data file pwscf.save PWSCF : 1.41s CPU time, 1.55s wall time init_run : 0.18s CPU electrons : 1.15s CPU Called by init_run: wfcinit : 0.07s CPU potinit : 0.02s CPU Called by electrons: c_bands : 0.85s CPU ( 8 calls, 0.106 s avg) sum_band : 0.17s CPU ( 8 calls, 0.021 s avg) v_of_rho : 0.12s CPU ( 8 calls, 0.015 s avg) mix_rho : 0.02s CPU ( 8 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 68 calls, 0.000 s avg) cegterg : 0.80s CPU ( 32 calls, 0.025 s avg) Called by *egterg: h_psi : 0.71s CPU ( 90 calls, 0.008 s avg) g_psi : 0.01s CPU ( 54 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 82 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 90 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 90 calls, 0.001 s avg) cft3 : 0.05s CPU ( 81 calls, 0.001 s avg) cft3s : 0.69s CPU ( 1952 calls, 0.000 s avg) davcio : 0.00s CPU ( 100 calls, 0.000 s avg)