Program PWSCF v.4.3b starts on 25Mar2011 at 7:38:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "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 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 gamma-point specific algorithms are used Stick Mesh ---------- nst = 799, nstw = 97, nsts = 397 n.st n.stw n.sts n.g n.gw n.gs min 1597 193 793 47833 2103 16879 max 1597 193 793 47833 2103 16879 1597 193 793 47833 2103 16879 bravais-lattice index = 1 lattice parameter (a_0) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.2500 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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 atomic species valence mass pseudopotential O 6.00 15.99994 O ( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 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 = 506.6059 ( 23917 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 253.3030 ( 8440 G-vectors) smooth grid: ( 32, 32, 32) Occupations read from input 2.0000 1.3333 1.3333 1.3333 0.0000 0.0000 Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6) NL pseudopotentials 0.13 Mb ( 1052, 8) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.18 Mb ( 23917) G-vector shells 0.00 Mb ( 424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 1052, 24) Each subspace H/S matrix 0.00 Mb ( 24, 24) Each matrix 0.00 Mb ( 8, 6) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 0.104E-04 0.000E+00 Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 0.55 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.63E-06, avg # of iterations = 8.0 negative rho (up, down): 0.861E-05 0.000E+00 total cpu time spent up to now is 0.72 secs total energy = -31.29442832 Ry Harris-Foulkes estimate = -31.29443512 Ry estimated scf accuracy < 0.00028054 Ry iteration # 2 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 1.0 negative rho (up, down): 0.119E-03 0.000E+00 total cpu time spent up to now is 0.83 secs total energy = -31.29444080 Ry Harris-Foulkes estimate = -31.29443336 Ry estimated scf accuracy < 0.00012407 Ry iteration # 3 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 2.0 negative rho (up, down): 0.208E-03 0.000E+00 total cpu time spent up to now is 0.93 secs total energy = -31.29445412 Ry Harris-Foulkes estimate = -31.29445131 Ry estimated scf accuracy < 0.00001255 Ry iteration # 4 ecut= 25.00 Ry beta=0.25 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.0 negative rho (up, down): 0.708E-05 0.000E+00 total cpu time spent up to now is 1.02 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev): -23.0773 -8.4543 -8.4543 -8.4542 -0.4304 4.4889 highest occupied, lowest unoccupied level (ev): -8.4542 -0.4304 ! total energy = -31.29446109 Ry Harris-Foulkes estimate = -31.29445540 Ry estimated scf accuracy < 0.00000027 Ry The total energy is the sum of the following terms: one-electron contribution = -31.95314397 Ry hartree contribution = 17.14603573 Ry xc contribution = -6.27308185 Ry ewald contribution = -10.21427100 Ry convergence has been achieved in 4 iterations Writing output data file pwscf.save init_run : 0.49s CPU 0.50s WALL ( 1 calls) electrons : 0.45s CPU 0.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.06s CPU 0.07s WALL ( 5 calls) sum_band : 0.17s CPU 0.18s WALL ( 5 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls) newd : 0.10s CPU 0.11s WALL ( 5 calls) mix_rho : 0.03s CPU 0.03s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls) regterg : 0.06s CPU 0.06s WALL ( 5 calls) Called by *egterg: h_psi : 0.05s CPU 0.05s WALL ( 26 calls) s_psi : 0.00s CPU 0.00s WALL ( 26 calls) g_psi : 0.00s CPU 0.00s WALL ( 20 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 31 calls) fft : 0.14s CPU 0.14s WALL ( 44 calls) ffts : 0.01s CPU 0.01s WALL ( 10 calls) fftw : 0.04s CPU 0.04s WALL ( 111 calls) interpolate : 0.04s CPU 0.05s WALL ( 10 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) PWSCF : 1.05s CPU 1.10s WALL This run was terminated on: 7:38:33 25Mar2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=