Program PWSCF v.4.2.1 starts on 20Jun2011 at 17: 6:41 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 91 561 bravais-lattice index = 2 lattice parameter (a_0) = 10.2600 a.u. unit-cell volume = 270.0114 (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)= 10.260000 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) = ( -0.1250000 -0.1250000 -0.1250000 ) 2 Si tau( 2) = ( 0.1250000 0.1250000 0.1250000 ) number of k points= 29 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 G cutoff = 191.9851 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 360, 4) NL pseudopotentials 0.09 Mb ( 360, 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 ( 360, 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 0.70 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 = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.04E-04, avg # of iterations = 2.2 total cpu time spent up to now is 0.98 secs total energy = -15.72346346 Ry Harris-Foulkes estimate = -15.72591021 Ry estimated scf accuracy < 0.04138308 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.10 secs total energy = -15.72434772 Ry Harris-Foulkes estimate = -15.72417094 Ry estimated scf accuracy < 0.00336409 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-05, avg # of iterations = 1.8 total cpu time spent up to now is 1.23 secs total energy = -15.72464767 Ry Harris-Foulkes estimate = -15.72465893 Ry estimated scf accuracy < 0.00005247 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 3.2 total cpu time spent up to now is 1.43 secs total energy = -15.72470907 Ry Harris-Foulkes estimate = -15.72471938 Ry estimated scf accuracy < 0.00000209 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.60 secs total energy = -15.72471158 Ry Harris-Foulkes estimate = -15.72471173 Ry estimated scf accuracy < 0.00000015 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1.78 secs total energy = -15.72471165 Ry Harris-Foulkes estimate = -15.72471165 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.94 secs total energy = -15.72471165 Ry Harris-Foulkes estimate = -15.72471165 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2.08 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -5.6459 6.2801 6.2801 6.2801 k =-0.1250 0.1250-0.1250 ( 335 PWs) bands (ev): -5.4423 4.6905 5.9882 5.9882 k =-0.2500 0.2500-0.2500 ( 350 PWs) bands (ev): -4.8479 2.3643 5.5137 5.5137 k =-0.3750 0.3750-0.3750 ( 353 PWs) bands (ev): -3.9544 0.3427 5.1839 5.1839 k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): -3.3135 -0.6829 5.0717 5.0717 k = 0.0000 0.2500 0.0000 ( 339 PWs) bands (ev): -5.3737 4.9638 5.4694 5.4694 k =-0.1250 0.3750-0.1250 ( 344 PWs) bands (ev): -4.9061 3.0711 4.9547 5.0384 k =-0.2500 0.5000-0.2500 ( 343 PWs) bands (ev): -4.0919 1.0087 4.4476 4.6847 k = 0.6250-0.3750 0.6250 ( 350 PWs) bands (ev): -3.2284 -0.4584 4.0007 4.7079 k = 0.5000-0.2500 0.5000 ( 350 PWs) bands (ev): -3.4740 -0.0863 3.8178 5.0048 k = 0.3750-0.1250 0.3750 ( 345 PWs) bands (ev): -4.3980 1.6689 3.9674 5.4983 k = 0.2500 0.0000 0.2500 ( 337 PWs) bands (ev): -5.1068 3.6113 4.6482 5.9836 k = 0.0000 0.5000 0.0000 ( 343 PWs) bands (ev): -4.5666 2.7889 4.3812 4.3812 k =-0.1250 0.6250-0.1250 ( 342 PWs) bands (ev): -3.8576 1.3636 3.6036 4.0615 k = 0.7500-0.2500 0.7500 ( 348 PWs) bands (ev): -2.9310 -0.0820 2.7419 4.0639 k = 0.6250-0.1250 0.6250 ( 355 PWs) bands (ev): -2.7254 -0.3423 2.2821 4.3829 k = 0.5000 0.0000 0.5000 ( 343 PWs) bands (ev): -3.6051 0.8214 2.5206 4.9435 k = 0.0000 0.7500 0.0000 ( 343 PWs) bands (ev): -3.2564 0.5626 3.6614 3.6614 k = 0.8750-0.1250 0.8750 ( 348 PWs) bands (ev): -2.3597 -0.5220 2.8338 3.5848 k = 0.7500 0.0000 0.7500 ( 347 PWs) bands (ev): -1.9177 -0.9206 1.9671 3.8431 k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev): -1.5084 -1.5084 3.4147 3.4147 k =-0.2500 0.5000 0.0000 ( 343 PWs) bands (ev): -4.3193 2.0117 3.5611 4.8467 k = 0.6250-0.3750 0.8750 ( 348 PWs) bands (ev): -3.4312 0.4575 2.9560 4.3428 k = 0.5000-0.2500 0.7500 ( 358 PWs) bands (ev): -2.7768 -0.4918 2.8291 4.1115 k = 0.7500-0.2500 1.0000 ( 346 PWs) bands (ev): -3.0574 0.3432 2.9095 3.5109 k = 0.6250-0.1250 0.8750 ( 353 PWs) bands (ev): -2.1813 -0.6256 2.2105 3.3101 k = 0.5000 0.0000 0.7500 ( 352 PWs) bands (ev): -2.5317 -0.2631 2.0434 3.6873 k =-0.2500-1.0000 0.0000 ( 352 PWs) bands (ev): -1.4294 -1.4294 2.8528 2.8528 k =-0.5000-1.0000 0.0000 ( 360 PWs) bands (ev): -1.3421 -1.3421 2.4168 2.4168 ! total energy = -15.72471165 Ry Harris-Foulkes estimate = -15.72471165 Ry estimated scf accuracy < 5.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 4.81444226 Ry hartree contribution = 1.09657952 Ry xc contribution = -4.83480377 Ry ewald contribution = -16.80092965 Ry convergence has been achieved in 8 iterations Writing output data file si.save init_run : 0.52s CPU 0.54s WALL ( 1 calls) electrons : 1.36s CPU 1.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.22s CPU 0.24s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.07s CPU 1.08s WALL ( 9 calls) sum_band : 0.22s CPU 0.22s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.03s CPU 0.03s WALL ( 9 calls) mix_rho : 0.00s CPU 0.00s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 551 calls) cegterg : 0.97s CPU 0.98s WALL ( 261 calls) Called by *egterg: h_psi : 1.00s CPU 0.99s WALL ( 888 calls) s_psi : 0.03s CPU 0.03s WALL ( 888 calls) g_psi : 0.02s CPU 0.02s WALL ( 598 calls) cdiaghg : 0.04s CPU 0.05s WALL ( 830 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.03s WALL ( 888 calls) General routines calbec : 0.06s CPU 0.06s WALL ( 1149 calls) cft3s : 0.95s CPU 0.95s WALL ( 8504 calls) davcio : 0.00s CPU 0.03s WALL ( 812 calls) Parallel routines PWSCF : 2.08s CPU time, 2.23s WALL time This run was terminated on: 17: 6:43 20Jun2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=