Program PWSCF v.5.0.2 (svn rev. 9656) starts on 23May2014 at 20:58:56 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.php Parallel version (MPI & OpenMP), running on 48 processor cores Number of MPI processes: 48 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 48 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... Reading input from standard input file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Atomic positions and unit cell read from directory: ./nio_pm.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 7 2 417 100 19 Max 22 8 3 421 109 24 Sum 967 379 139 20107 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 = 450.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 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: ./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: ./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)= 0.0150 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 5029 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 16, 11) NL pseudopotentials 0.01 Mb ( 16, 26) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 419) G-vector shells 0.00 Mb ( 169) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 2, 2) Each matrix 0.00 Mb ( 26, 11) Check: negative/imaginary core charge= -0.000016 0.000000 The potential is recalculated from file : ./nio_pm.save/charge-density.dat Starting wfc are 10 randomized atomic wfcs total cpu time spent up to now is 86.1 secs per-process dynamical memory: 13.9 Mb Band Structure Calculation CG style diagonalization ethr = 6.25E-09, avg # of iterations = 17.7 total cpu time spent up to now is 944.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 11.2812 ev Writing output data file nio_pm.save init_run : 7.15s CPU 28.94s WALL ( 1 calls) electrons : 236.87s CPU 858.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 17.19s WALL ( 1 calls) Called by electrons: c_bands : 236.85s CPU 858.16s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1728 calls) ccgdiagg : 77.94s CPU 80.74s WALL ( 3292 calls) wfcrot : 157.87s CPU 159.52s WALL ( 3292 calls) Called by *cgdiagg: h_psi : 191.76s CPU 194.88s WALL ( 319881 calls) s_psi : 1.58s CPU 1.59s WALL ( 636470 calls) cdiaghg : 4.18s CPU 4.38s WALL ( 3292 calls) Called by h_psi: add_vuspsi : 1.12s CPU 1.18s WALL ( 319881 calls) General routines calbec : 13.73s CPU 14.40s WALL ( 636470 calls) fft : 0.00s CPU 0.00s WALL ( 6 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 179.28s CPU 181.90s WALL ( 705602 calls) interpolate : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.14s CPU 98.23s WALL ( 3456 calls) Parallel routines fft_scatter : 169.61s CPU 172.07s WALL ( 705609 calls) PWSCF : 4m19.70s CPU 33m43.83s WALL This run was terminated on: 21:32:39 23May2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 5426176 resources: utime ~73677s, stime ~233s, Rss ~36460, inblocks ~2573041, outblocks ~27092733