Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:23:38 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 Atomic positions and unit cell read from directory: /home/pietro/espresso-svn/tempdir/NiO.save/ file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 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 189 189 69 2513 2513 518 Max 190 190 70 2516 2516 519 Sum 379 379 139 5029 5029 1037 bravais-lattice index = 0 lattice parameter (alat) = 7.9266 a.u. unit-cell volume = 124.5113 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 11 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 180.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 7.926648 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) = ( 0.000000 0.500000 0.500000 ) a(2) = ( 0.500000 0.000000 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 Ni read from file: /home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF MD5 check sum: bf64e4f20c74808dea28321d1ca350c3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/pietro/espresso-svn/pseudo/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 Ni 10.00 1.00000 Ni( 1.00) O 6.00 1.00000 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 1728 gaussian smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 5029 G-vectors FFT dimensions: ( 24, 24, 24) Estimated max dynamical RAM per process > 1.48MB Estimated total allocated dynamical RAM > 2.97MB Check: negative/imaginary core charge= -0.000114 0.000000 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/NiO.save/charge-density.dat negative rho (up, down): 3.224E-06 0.000E+00 Starting wfc are 10 randomized atomic wfcs + 1 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 6.25E-09, avg # of iterations = 13.1 total cpu time spent up to now is 53.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.2816 ev Writing output data file NiO.save init_run : 0.79s CPU 0.80s WALL ( 1 calls) electrons : 51.47s CPU 52.26s 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 : 51.44s CPU 52.22s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 1728 calls) cegterg : 46.20s CPU 46.82s WALL ( 1741 calls) Called by sum_band: Called by *egterg: h_psi : 30.06s CPU 30.78s WALL ( 26041 calls) s_psi : 2.19s CPU 2.31s WALL ( 26041 calls) g_psi : 0.17s CPU 0.18s WALL ( 22572 calls) cdiaghg : 6.70s CPU 6.52s WALL ( 24300 calls) Called by h_psi: h_psi:pot : 29.97s CPU 30.65s WALL ( 26041 calls) h_psi:calbec : 2.54s CPU 2.55s WALL ( 26041 calls) vloc_psi : 25.22s CPU 25.74s WALL ( 26041 calls) add_vuspsi : 2.15s CPU 2.31s WALL ( 26041 calls) General routines calbec : 2.51s CPU 2.52s WALL ( 26041 calls) fft : 0.01s CPU 0.01s WALL ( 5 calls) fftw : 23.47s CPU 23.85s WALL ( 333208 calls) davcio : 0.12s CPU 0.11s WALL ( 3456 calls) Parallel routines fft_scatter : 3.33s CPU 3.34s WALL ( 333213 calls) PWSCF : 54.44s CPU 55.53s WALL This run was terminated on: 10:24:33 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=