Program PWSCF v.4.1 starts ... Today is 18Jul2009 at 10:45:18 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... file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Atomic positions and unit cell read from directory: /home/giannozz/tmp/cp_91.save/ gamma-point specific algorithms are used bravais-lattice index = 8 lattice parameter (a_0) = 9.2899 a.u. unit-cell volume = 1526.9015 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 150.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) A smooth kinetic-energy cutoff is imposed at 16.0000 Ry height of the smooth step-function = 150.0000 Ry width of the smooth step-function = 2.0000 Ry celldm(1)= 9.289900 celldm(2)= 1.732060 celldm(3)= 1.099550 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 1.732060 0.000000 ) a(3) = ( 0.000000 0.000000 1.099550 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.577347 0.000000 ) b(3) = ( 0.000000 0.000000 0.909463 ) PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 O 6.00 16.00000 O ( 1.00) Si 4.00 28.00000 Si( 1.00) No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( 0.3432000 1.5966125 0.1322759 ) 2 O tau( 2) = ( 0.8431000 0.7305827 0.1322759 ) 3 O tau( 3) = ( 0.2233000 0.6453654 0.5099713 ) 4 O tau( 4) = ( 0.7234000 1.5115684 0.5099713 ) 5 O tau( 5) = ( 0.4266000 1.2131345 0.8480830 ) 6 O tau( 6) = ( 0.9266000 0.3469315 0.8480830 ) 7 O tau( 7) = ( 0.4266000 0.5187518 0.9845371 ) 8 O tau( 8) = ( 0.9266000 1.3847816 0.9845371 ) 9 O tau( 9) = ( 0.3431000 0.1352739 0.6006842 ) 10 O tau( 10) = ( 0.8432000 1.0013036 0.6006842 ) 11 O tau( 11) = ( 0.2234000 1.0863477 0.2232087 ) 12 O tau( 12) = ( 0.7233000 0.2203180 0.2232087 ) 13 Si tau( 13) = ( 0.0311000 0.8660298 0.3664800 ) 14 Si tau( 14) = ( 0.5311000 0.0000000 0.3664800 ) 15 Si tau( 15) = ( 0.2297000 1.3215614 -0.0045082 ) 16 Si tau( 16) = ( 0.7297000 0.4555317 -0.0045082 ) 17 Si tau( 17) = ( 0.2297000 0.4104981 0.7375782 ) 18 Si tau( 18) = ( 0.7297000 1.2765279 0.7375782 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 327.9092 ( 23643 G-vectors) FFT grid: ( 40, 64, 40) G cutoff = 174.8849 ( 9216 G-vectors) smooth grid: ( 27, 45, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 1153, 48) NL pseudopotentials 2.11 Mb ( 1153, 120) Each V/rho on FFT grid 1.56 Mb ( 102400) Each G-vector array 0.18 Mb ( 23643) G-vector shells 0.05 Mb ( 6537) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 1153, 192) Each subspace H/S matrix 0.28 Mb ( 192, 192) Each matrix 0.04 Mb ( 120, 48) Arrays for rho mixing 12.50 Mb ( 102400, 8) The initial density is read from file : /home/giannozz/tmp/cp_91.save/charge-density.dat Starting wfc from file total cpu time spent up to now is 0.77 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 6.0 total cpu time spent up to now is 1.47 secs total energy = -423.95900311 Ry Harris-Foulkes estimate = -424.29413056 Ry estimated scf accuracy < 0.98236651 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.89 secs total energy = -423.92493471 Ry Harris-Foulkes estimate = -424.01528280 Ry estimated scf accuracy < 0.24791747 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 2.33 secs total energy = -423.94196594 Ry Harris-Foulkes estimate = -423.95413051 Ry estimated scf accuracy < 0.03983467 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2.79 secs total energy = -423.94430689 Ry Harris-Foulkes estimate = -423.94683470 Ry estimated scf accuracy < 0.00590305 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3.25 secs total energy = -423.94539617 Ry Harris-Foulkes estimate = -423.94546988 Ry estimated scf accuracy < 0.00035623 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 3.70 secs total energy = -423.94543631 Ry Harris-Foulkes estimate = -423.94543890 Ry estimated scf accuracy < 0.00004542 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4.11 secs total energy = -423.94544132 Ry Harris-Foulkes estimate = -423.94543942 Ry estimated scf accuracy < 0.00000295 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 4.55 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1153 PWs) bands (ev): -18.2844 -17.8141 -17.4161 -16.9520 -16.8913 -16.8632 -16.4172 -16.3979 -16.3793 -16.3643 -16.3366 -16.3294 -6.2438 -6.1862 -6.0203 -5.3554 -3.7774 -3.3166 -3.3158 -3.2831 -3.2644 -3.0682 -3.0292 -2.3647 -0.8642 -0.7241 -0.7000 -0.6302 -0.5778 -0.3165 -0.2646 0.1292 0.1791 0.5693 0.5959 0.9622 0.9939 1.0235 1.1965 1.3415 1.3705 1.4063 1.6916 1.7443 2.1154 2.1246 2.2001 2.3807 ! total energy = -423.94544394 Ry Harris-Foulkes estimate = -423.94544179 Ry estimated scf accuracy < 0.00000063 Ry The total energy is the sum of the following terms: one-electron contribution = -187.19694966 Ry hartree contribution = 139.97602944 Ry xc contribution = -97.05374318 Ry ewald contribution = -279.67078054 Ry convergence has been achieved in 8 iterations Writing output data file cp_91.save PWSCF : 4.61s CPU time, 4.79s wall time init_run : 0.73s CPU electrons : 3.78s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.03s CPU Called by electrons: c_bands : 1.46s CPU ( 8 calls, 0.183 s avg) sum_band : 1.13s CPU ( 8 calls, 0.141 s avg) v_of_rho : 0.14s CPU ( 9 calls, 0.015 s avg) newd : 1.00s CPU ( 9 calls, 0.112 s avg) mix_rho : 0.06s CPU ( 8 calls, 0.007 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 16 calls, 0.001 s avg) regterg : 1.41s CPU ( 8 calls, 0.176 s avg) Called by *egterg: h_psi : 0.92s CPU ( 27 calls, 0.034 s avg) s_psi : 0.07s CPU ( 27 calls, 0.003 s avg) g_psi : 0.04s CPU ( 19 calls, 0.002 s avg) rdiaghg : 0.12s CPU ( 26 calls, 0.005 s avg) Called by h_psi: add_vuspsi : 0.07s CPU ( 27 calls, 0.003 s avg) General routines calbec : 0.11s CPU ( 35 calls, 0.003 s avg) cft3 : 0.15s CPU ( 67 calls, 0.002 s avg) cft3s : 0.74s CPU ( 1347 calls, 0.001 s avg) interpolate : 0.07s CPU ( 17 calls, 0.004 s avg) davcio : 0.00s CPU ( 11 calls, 0.000 s avg)