Program PWSCF v.4.0 starts ... Today is 29Apr2008 at 18: 4:33 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 warning: symmetry operation # 3 not allowed. fractional translation: 0.5000000 -0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 4 not allowed. fractional translation: -0.5000000 0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 5 not allowed. fractional translation: -0.5000000 -0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 6 not allowed. fractional translation: 0.5000000 0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 9 not allowed. fractional translation: 0.5000000 0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 10 not allowed. fractional translation: -0.5000000 -0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 15 not allowed. fractional translation: 0.5000000 -0.5000000 0.0000000 in crystal coordinates warning: symmetry operation # 16 not allowed. fractional translation: -0.5000000 0.5000000 0.0000000 in crystal coordinates bravais-lattice index = 6 lattice parameter (a_0) = 5.4235 a.u. unit-cell volume = 1015.2397 (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 = 15.0000 Ry charge density cutoff = 60.0000 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)= 5.423509 celldm(2)= 0.000000 celldm(3)= 6.363961 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 6.363961 ) 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 0.157135 ) 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) 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 4.2426407 ) 2 Al tau( 2) = ( 0.5000000 0.5000000 3.5355339 ) 3 Al tau( 3) = ( 0.0000000 0.0000000 2.8284271 ) 4 Al tau( 4) = ( 0.5000000 0.5000000 2.1213203 ) number of k points= 3 gaussian broad. (Ry)= 0.0500 ngauss = -1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1666667 0.1666667 0.0000000), wk = 0.8888889 k( 2) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.8888889 k( 3) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2222222 G cutoff = 44.7046 ( 7973 G-vectors) FFT grid: ( 15, 15,144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 1012, 10) NL pseudopotentials 0.49 Mb ( 1012, 32) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.06 Mb ( 7973) G-vector shells 0.00 Mb ( 600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 1012, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 32, 10) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 11.98964, renormalised to 12.00000 negative rho (up, down): 0.647E-05 0.000E+00 Starting wfc are 16 atomic wfcs total cpu time spent up to now is 0.20 secs per-process dynamical memory: 12.7 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 0.43 secs total energy = -16.38556127 Ry Harris-Foulkes estimate = -16.54119573 Ry estimated scf accuracy < 0.20239009 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 4.7 total cpu time spent up to now is 0.70 secs total energy = -15.96519401 Ry Harris-Foulkes estimate = -17.00481588 Ry estimated scf accuracy < 5.34319016 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 3.7 total cpu time spent up to now is 0.95 secs total energy = -16.51263027 Ry Harris-Foulkes estimate = -16.51835784 Ry estimated scf accuracy < 0.02584502 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1.13 secs total energy = -16.51477777 Ry Harris-Foulkes estimate = -16.51565297 Ry estimated scf accuracy < 0.00215602 Ry iteration # 5 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-05, avg # of iterations = 2.7 total cpu time spent up to now is 1.34 secs total energy = -16.51523511 Ry Harris-Foulkes estimate = -16.51526274 Ry estimated scf accuracy < 0.00008562 Ry iteration # 6 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1.55 secs total energy = -16.51518061 Ry Harris-Foulkes estimate = -16.51532594 Ry estimated scf accuracy < 0.00138048 Ry iteration # 7 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-07, avg # of iterations = 4.7 total cpu time spent up to now is 1.76 secs total energy = -16.51525511 Ry Harris-Foulkes estimate = -16.51525633 Ry estimated scf accuracy < 0.00000777 Ry iteration # 8 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-08, avg # of iterations = 1.7 total cpu time spent up to now is 1.93 secs total energy = -16.51525568 Ry Harris-Foulkes estimate = -16.51525572 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.7 total cpu time spent up to now is 2.16 secs total energy = -16.51525571 Ry Harris-Foulkes estimate = -16.51525575 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2.36 secs total energy = -16.51525572 Ry Harris-Foulkes estimate = -16.51525573 Ry estimated scf accuracy < 6.7E-09 Ry iteration # 11 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-11, avg # of iterations = 2.7 total cpu time spent up to now is 2.55 secs total energy = -16.51525573 Ry Harris-Foulkes estimate = -16.51525573 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 12 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-13, avg # of iterations = 3.0 total cpu time spent up to now is 2.75 secs End of self-consistent calculation k = 0.1667 0.1667 0.0000 ( 997 PWs) bands (ev): -8.6032 -7.1753 -5.0325 -2.2071 0.0725 2.1655 3.2560 3.4986 3.9825 4.9550 k = 0.1667-0.5000 0.0000 ( 1012 PWs) bands (ev): -4.7127 -4.7126 -3.3073 -3.3073 -1.2217 -1.2216 1.5627 1.5627 3.8850 3.8850 k =-0.5000-0.5000 0.0000 ( 976 PWs) bands (ev): -1.5067 -1.5067 -0.1710 -0.1710 -0.1610 -0.1610 1.3182 1.3182 1.8529 1.8529 the Fermi energy is 1.4531 ev ! total energy = -16.51525573 Ry Harris-Foulkes estimate = -16.51525573 Ry estimated scf accuracy < 5.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -97.92595021 Ry hartree contribution = 51.64736885 Ry xc contribution = -6.17931759 Ry ewald contribution = 35.95830393 Ry smearing contrib. (-TS) = -0.01566071 Ry convergence has been achieved in 12 iterations Writing output data file pwscf.save PWSCF : 2.78s CPU time, 3.31s wall time init_run : 0.19s CPU electrons : 2.55s CPU Called by init_run: wfcinit : 0.07s CPU potinit : 0.03s CPU Called by electrons: c_bands : 1.78s CPU ( 12 calls, 0.148 s avg) sum_band : 0.33s CPU ( 12 calls, 0.027 s avg) v_of_rho : 0.34s CPU ( 13 calls, 0.026 s avg) mix_rho : 0.05s CPU ( 12 calls, 0.004 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 75 calls, 0.001 s avg) cegterg : 1.71s CPU ( 36 calls, 0.047 s avg) Called by *egterg: h_psi : 1.53s CPU ( 149 calls, 0.010 s avg) g_psi : 0.03s CPU ( 110 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 146 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.05s CPU ( 149 calls, 0.000 s avg) General routines calbec : 0.08s CPU ( 149 calls, 0.001 s avg) cft3 : 0.11s CPU ( 130 calls, 0.001 s avg) cft3s : 1.41s CPU ( 2520 calls, 0.001 s avg) davcio : 0.00s CPU ( 111 calls, 0.000 s avg)