Program PWSCF v.4.2.1 starts on 7Jan2011 at 18: 3: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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 Parallel version (MPI), running on 1 processors 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... WARNING: atomic wfc # 2 for atom type 1 has zero norm Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 253 2733 20 253 2733 85 531 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 = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) EXX-fraction = 0.00 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.pbe-van_gipaw.upf Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) NL pseudopotentials 0.09 Mb ( 350, 16) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 350, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 6.25018, renormalised to 8.00000 Starting wfc are 24 atomic wfcs total cpu time spent up to now is 0.47 secs per-process dynamical memory: 25.6 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 2.3 total cpu time spent up to now is 0.60 secs total energy = -15.72268404 Ry Harris-Foulkes estimate = -15.72460334 Ry estimated scf accuracy < 0.04012492 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.65 secs total energy = -15.72348451 Ry Harris-Foulkes estimate = -15.72326793 Ry estimated scf accuracy < 0.00333047 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 1.8 total cpu time spent up to now is 0.71 secs total energy = -15.72376276 Ry Harris-Foulkes estimate = -15.72376451 Ry estimated scf accuracy < 0.00004906 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 3.2 total cpu time spent up to now is 0.80 secs total energy = -15.72380658 Ry Harris-Foulkes estimate = -15.72380846 Ry estimated scf accuracy < 0.00000194 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 3.1 total cpu time spent up to now is 0.88 secs total energy = -15.72380745 Ry Harris-Foulkes estimate = -15.72380749 Ry estimated scf accuracy < 0.00000008 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 0.96 secs total energy = -15.72380748 Ry Harris-Foulkes estimate = -15.72380750 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.03 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.3754 4.8685 6.1677 6.1677 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -4.8310 3.2410 5.1159 5.2110 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.7661 1.5288 3.7439 4.2095 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.2441 -0.3783 2.9562 3.7260 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.3144 1.8177 4.1175 5.6738 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.3308 0.5986 3.0897 4.4948 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.0584 -0.4859 2.3206 3.4403 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.6098 -0.2129 2.4007 4.5384 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -3.8619 0.4649 5.3542 5.3542 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.1202 -0.3480 4.1594 4.8693 ! total energy = -15.72380748 Ry Harris-Foulkes estimate = -15.72380749 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.94800657 Ry hartree contribution = 1.08150996 Ry xc contribution = -4.85356535 Ry ewald contribution = -16.89975867 Ry convergence has been achieved in 7 iterations Writing output data file si.save init_run : 0.42s CPU 0.42s WALL ( 1 calls) electrons : 0.55s CPU 0.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.08s CPU 0.08s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.37s CPU 0.38s WALL ( 8 calls) sum_band : 0.10s CPU 0.10s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 8 calls) newd : 0.03s CPU 0.03s WALL ( 8 calls) mix_rho : 0.01s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 170 calls) cegterg : 0.34s CPU 0.34s WALL ( 80 calls) Called by *egterg: h_psi : 0.35s CPU 0.35s WALL ( 278 calls) s_psi : 0.01s CPU 0.01s WALL ( 278 calls) g_psi : 0.01s CPU 0.01s WALL ( 188 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 258 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 278 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 358 calls) cft3s : 0.34s CPU 0.35s WALL ( 2765 calls) davcio : 0.00s CPU 0.00s WALL ( 250 calls) Parallel routines PWSCF : 1.12s CPU time, 1.15s WALL time This run was terminated on: 18: 3:10 7Jan2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=