Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:38: 5 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 Waiting for input... bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 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 Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4) NL pseudopotentials 0.02 Mb ( 186, 8) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1459) G-vector shells 0.00 Mb ( 43) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 186, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.04 secs per-process dynamical memory: 1.6 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.05 secs total energy = -15.79103983 Ry Harris-Foulkes estimate = -15.81239602 Ry estimated scf accuracy < 0.06375741 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.06 secs total energy = -15.79409517 Ry Harris-Foulkes estimate = -15.79442220 Ry estimated scf accuracy < 0.00230261 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.07 secs total energy = -15.79447768 Ry Harris-Foulkes estimate = -15.79450039 Ry estimated scf accuracy < 0.00006345 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.07 secs total energy = -15.79449472 Ry Harris-Foulkes estimate = -15.79449644 Ry estimated scf accuracy < 0.00000455 Ry iteration # 5 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 2.5 52 2.000000 -2.000000 -2.000000 0.752436E-19 0.131550E-02 53 2.000000 2.000000 -2.000000 0.355754E-19 -0.131550E-02 54 -2.000000 -2.000000 -2.000000 0.000000E+00 -0.131550E-02 55 2.000000 -2.000000 2.000000 0.000000E+00 -0.131550E-02 56 -2.000000 2.000000 -2.000000 0.000000E+00 0.131550E-02 57 2.000000 2.000000 2.000000 0.000000E+00 0.131550E-02 58 -2.000000 -2.000000 2.000000 0.355754E-19 0.131550E-02 59 -2.000000 2.000000 2.000000 0.752436E-19 -0.131550E-02 total cpu time spent up to now is 0.08 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev): -4.8701 2.3792 5.5371 5.5371 k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): -2.9165 -0.0653 2.6795 4.0355 ! total energy = -15.79449556 Ry Harris-Foulkes estimate = -15.79449558 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = 4.83378726 Ry hartree contribution = 1.08428951 Ry xc contribution = -4.81281375 Ry ewald contribution = -16.89975858 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save PWSCF : 0.13s CPU time, 0.15s wall time init_run : 0.02s CPU electrons : 0.03s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.02s CPU ( 6 calls, 0.003 s avg) sum_band : 0.01s CPU ( 6 calls, 0.001 s avg) v_of_rho : 0.00s CPU ( 6 calls, 0.001 s avg) mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg) cegterg : 0.02s CPU ( 12 calls, 0.002 s avg) Called by *egterg: h_psi : 0.01s CPU ( 35 calls, 0.000 s avg) g_psi : 0.00s CPU ( 21 calls, 0.000 s avg) cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 35 calls, 0.000 s avg) cft3 : 0.00s CPU ( 19 calls, 0.000 s avg) cft3s : 0.01s CPU ( 332 calls, 0.000 s avg)