Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:48 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/quote Serial version Reading input from scf-mixing_TF.in 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 163 163 55 1459 1459 283 bravais-lattice index = 2 lattice parameter (alat) = 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 = 0.7000 number of iterations used = 8 TF mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 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 alat) 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/alat) 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: /home/giannozz/trunk/espresso/test-suite/..//pseudo/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) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat 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/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.08 MB Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 1.0 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 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 = 7.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.0 secs total energy = -15.79822294 Ry Harris-Foulkes estimate = -15.81238857 Ry estimated scf accuracy < 0.06376300 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.79288059 Ry Harris-Foulkes estimate = -15.79906957 Ry estimated scf accuracy < 0.01618395 Ry iteration # 3 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -15.79440204 Ry Harris-Foulkes estimate = -15.79427569 Ry estimated scf accuracy < 0.00035270 Ry iteration # 4 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -15.79449058 Ry Harris-Foulkes estimate = -15.79450266 Ry estimated scf accuracy < 0.00004519 Ry iteration # 5 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev): -4.8713 2.3779 5.5355 5.5355 k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): -2.9178 -0.0667 2.6785 4.0342 highest occupied level (ev): 5.5355 ! total energy = -15.79449555 Ry Harris-Foulkes estimate = -15.79449533 Ry estimated scf accuracy < 0.00000053 Ry The total energy is the sum of the following terms: one-electron contribution = 4.83344814 Ry hartree contribution = 1.08483632 Ry xc contribution = -4.81302143 Ry ewald contribution = -16.89975858 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.02s CPU 0.02s 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 0.01s WALL ( 6 calls) sum_band : 0.00s CPU 0.00s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls) cegterg : 0.02s CPU 0.01s WALL ( 12 calls) Called by sum_band: Called by *egterg: h_psi : 0.01s CPU 0.01s WALL ( 35 calls) g_psi : 0.00s CPU 0.00s WALL ( 21 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls) Called by h_psi: h_psi:pot : 0.01s CPU 0.01s WALL ( 35 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 35 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 35 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 35 calls) fft : 0.00s CPU 0.00s WALL ( 25 calls) fftw : 0.01s CPU 0.01s WALL ( 314 calls) PWSCF : 0.13s CPU 0.15s WALL This run was terminated on: 10:15:48 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=