Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:28: 9 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 75 22 845 845 140 Max 76 76 23 846 846 141 Sum 301 301 91 3383 3383 561 bravais-lattice index = 2 lattice parameter (alat) = 10.3500 a.u. unit-cell volume = 277.1795 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.350000 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/pietro/espresso-svn/pseudo/Si.rel-pbe-rrkj.UPF MD5 check sum: ca11b4d55ae68281b492616f935c6016 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) 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 = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 Dense grid: 3383 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.98Mb Estimated total allocated dynamical RAM > 7.92Mb Initial potential from superposition of free atoms starting charge 7.99890, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 5.1 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 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 = 7.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.73845971 Ry Harris-Foulkes estimate = -15.75189700 Ry estimated scf accuracy < 0.05917951 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.74050213 Ry Harris-Foulkes estimate = -15.74052184 Ry estimated scf accuracy < 0.00285933 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -15.74072182 Ry Harris-Foulkes estimate = -15.74072693 Ry estimated scf accuracy < 0.00005174 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 3.5 total cpu time spent up to now is 0.2 secs total energy = -15.74074837 Ry Harris-Foulkes estimate = -15.74074839 Ry estimated scf accuracy < 0.00000073 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs total energy = -15.74074860 Ry Harris-Foulkes estimate = -15.74074860 Ry estimated scf accuracy < 0.00000005 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-10, avg # of iterations = 2.5 total cpu time spent up to now is 0.3 secs total energy = -15.74074862 Ry Harris-Foulkes estimate = -15.74074862 Ry estimated scf accuracy < 4.3E-09 Ry iteration # 7 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 2.5 total cpu time spent up to now is 0.3 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 417 PWs) bands (ev): -5.0080 -5.0080 2.1223 2.1223 5.2486 5.2486 5.2795 5.2795 k = 0.2500-0.2500 0.7500 ( 420 PWs) bands (ev): -3.1341 -3.1341 -0.3117 -0.3117 2.5528 2.5528 3.8516 3.8516 highest occupied level (ev): 5.2795 ! total energy = -15.74074862 Ry Harris-Foulkes estimate = -15.74074862 Ry estimated scf accuracy < 5.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 4.58222668 Ry hartree contribution = 1.13610088 Ry xc contribution = -4.80424163 Ry ewald contribution = -16.65483455 Ry convergence has been achieved in 7 iterations Writing output data file Si_pbe.save init_run : 0.06s CPU 0.08s WALL ( 1 calls) electrons : 0.20s CPU 0.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.13s CPU 0.15s WALL ( 8 calls) sum_band : 0.03s CPU 0.03s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 34 calls) cegterg : 0.13s CPU 0.15s WALL ( 16 calls) Called by sum_band: Called by *egterg: h_psi : 0.13s CPU 0.13s WALL ( 51 calls) g_psi : 0.00s CPU 0.00s WALL ( 33 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 47 calls) Called by h_psi: h_psi:pot : 0.13s CPU 0.13s WALL ( 51 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 51 calls) vloc_psi : 0.12s CPU 0.12s WALL ( 51 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 51 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 51 calls) fft : 0.02s CPU 0.03s WALL ( 137 calls) fftw : 0.12s CPU 0.13s WALL ( 1776 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.04s CPU 0.04s WALL ( 1913 calls) PWSCF : 0.39s CPU 0.42s WALL This run was terminated on: 16:28:10 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=