Program PWSCF v.4.3b starts on 25Mar2011 at 7:48:47 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... warning: symmetry operation # 5 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 6 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 7 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 8 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 9 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 10 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 11 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 12 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 13 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 14 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 15 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 16 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 25 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 26 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 27 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 28 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 41 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 42 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 43 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 44 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 45 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 46 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 47 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates warning: symmetry operation # 48 not allowed. fractional translation: 0.2500000 0.2500000 0.2500000 in crystal coordinates Stick Mesh ---------- nst = 163, nstw = 55, nsts = 163 n.st n.stw n.sts n.g n.gw n.gs min 163 55 163 1459 283 1459 max 163 55 163 1459 283 1459 163 55 163 1459 283 1459 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 = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) 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.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 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 Si 4.00 28.08600 Si( 1.00) 24 Sym.Ops. (no 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= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4) NL pseudopotentials 0.02 Mb ( 186, 8) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 1459) G-vector shells 0.00 Mb ( 43) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 186, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.05 secs per-process dynamical memory: 2.5 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.06 secs total energy = -15.79490005 Ry Harris-Foulkes estimate = -15.81239598 Ry estimated scf accuracy < 0.06375734 Ry iteration # 2 ecut= 12.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.06 secs total energy = -15.79349446 Ry Harris-Foulkes estimate = -15.79658914 Ry estimated scf accuracy < 0.01075965 Ry iteration # 3 ecut= 12.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.07 secs total energy = -15.79439255 Ry Harris-Foulkes estimate = -15.79448587 Ry estimated scf accuracy < 0.00024816 Ry iteration # 4 ecut= 12.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.5 total cpu time spent up to now is 0.07 secs total energy = -15.79448694 Ry Harris-Foulkes estimate = -15.79451434 Ry estimated scf accuracy < 0.00005251 Ry iteration # 5 ecut= 12.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.08 secs total energy = -15.79449564 Ry Harris-Foulkes estimate = -15.79449659 Ry estimated scf accuracy < 0.00000226 Ry iteration # 6 ecut= 12.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.08 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev): -4.8703 2.3790 5.5369 5.5369 k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): -2.9167 -0.0655 2.6794 4.0353 ! total energy = -15.79449593 Ry Harris-Foulkes estimate = -15.79449594 Ry estimated scf accuracy < 0.00000001 Ry The total energy is the sum of the following terms: one-electron contribution = 4.83375468 Ry hartree contribution = 1.08433789 Ry xc contribution = -4.81282993 Ry ewald contribution = -16.89975858 Ry convergence has been achieved in 6 iterations Writing output data file pwscf.save init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.03s CPU 0.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.02s WALL ( 7 calls) sum_band : 0.01s CPU 0.01s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 30 calls) cegterg : 0.02s CPU 0.02s WALL ( 14 calls) Called by *egterg: h_psi : 0.01s CPU 0.01s WALL ( 41 calls) g_psi : 0.00s CPU 0.00s WALL ( 25 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 37 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 41 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 41 calls) fft : 0.00s CPU 0.00s WALL ( 29 calls) fftw : 0.01s CPU 0.01s WALL ( 378 calls) davcio : 0.00s CPU 0.00s WALL ( 44 calls) PWSCF : 0.12s CPU 0.13s WALL This run was terminated on: 7:48:48 25Mar2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=