Program PWSCF v.4.3b starts on 25Mar2011 at 7:52:23 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... ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 C 2.744 60.710 gamma-point specific algorithms are used Stick Mesh ---------- nst = 151, nstw = 16, nsts = 55 n.st n.stw n.sts n.g n.gw n.gs min 301 31 109 10915 287 2349 max 301 31 109 10915 287 2349 301 31 109 10915 287 2349 bravais-lattice index = 4 lattice parameter (a_0) = 4.6600 a.u. unit-cell volume = 227.8567 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 20 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.600000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.384615 ) PseudoPot. # 1 for C read from file C.pbe-van_bm.UPF MD5 check sum: 1a69bf6b8db32088f5b2163dbdb77a27 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 8 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 ) 2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 ) 3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 ) 4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 110.0125 ( 5458 G-vectors) FFT grid: ( 24, 24, 60) G cutoff = 39.6045 ( 1175 G-vectors) smooth grid: ( 15, 15, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 144, 12) NL pseudopotentials 0.07 Mb ( 144, 32) Each V/rho on FFT grid 0.53 Mb ( 34560) Each G-vector array 0.04 Mb ( 5458) G-vector shells 0.00 Mb ( 616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 144, 48) Each subspace H/S matrix 0.02 Mb ( 48, 48) Each matrix 0.00 Mb ( 32, 12) Arrays for rho mixing 10.55 Mb ( 34560, 20) Initial potential from superposition of free atoms starting charge 15.99984, renormalised to 16.00000 Starting wfc are 16 atomic wfcs total cpu time spent up to now is 0.25 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 0.55 secs total energy = -44.19156918 Ry Harris-Foulkes estimate = -44.45944085 Ry estimated scf accuracy < 0.67539230 Ry iteration # 2 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.62 secs total energy = -44.18907195 Ry Harris-Foulkes estimate = -44.22333289 Ry estimated scf accuracy < 0.09644316 Ry iteration # 3 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.69 secs total energy = -44.19766960 Ry Harris-Foulkes estimate = -44.19757591 Ry estimated scf accuracy < 0.00294783 Ry iteration # 4 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 0.76 secs total energy = -44.19780360 Ry Harris-Foulkes estimate = -44.19778959 Ry estimated scf accuracy < 0.00001715 Ry iteration # 5 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.83 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev): -11.7015 -11.2384 -0.8839 1.6716 5.7096 5.7101 5.8649 5.8653 12.1734 16.7943 16.7949 16.8282 the Fermi energy is 9.9679 ev ! total energy = -44.19781648 Ry Harris-Foulkes estimate = -44.19780839 Ry estimated scf accuracy < 0.00000054 Ry The total energy is the sum of the following terms: one-electron contribution = -6.74545780 Ry hartree contribution = 12.73892728 Ry xc contribution = -14.27886241 Ry ewald contribution = -35.87244982 Ry Dispersion Correction = -0.03997375 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save init_run : 0.20s CPU 0.21s WALL ( 1 calls) electrons : 0.57s CPU 0.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.03s CPU 0.03s WALL ( 5 calls) sum_band : 0.07s CPU 0.08s WALL ( 5 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 6 calls) newd : 0.07s CPU 0.06s WALL ( 6 calls) mix_rho : 0.01s CPU 0.01s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls) regterg : 0.03s CPU 0.03s WALL ( 5 calls) Called by *egterg: h_psi : 0.02s CPU 0.02s WALL ( 16 calls) s_psi : 0.00s CPU 0.00s WALL ( 16 calls) g_psi : 0.00s CPU 0.00s WALL ( 10 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 15 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 16 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 21 calls) fft : 0.11s CPU 0.11s WALL ( 91 calls) ffts : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.02s CPU 0.02s WALL ( 192 calls) interpolate : 0.02s CPU 0.02s WALL ( 11 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) PWSCF : 0.84s CPU 0.87s WALL This run was terminated on: 7:52:23 25Mar2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=