Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26:20 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 ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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/ni.save/ file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S 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 210 69 27 2799 533 141 Max 211 70 28 2802 534 142 Sum 421 139 55 5601 1067 283 bravais-lattice index = 2 lattice parameter (alat) = 6.4800 a.u. unit-cell volume = 68.0244 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 288.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.480000 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 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 atomic species valence mass pseudopotential Ni 10.00 58.69000 Ni( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 145 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.00MB Estimated total allocated dynamical RAM > 2.00MB Check: negative/imaginary core charge= -0.000015 0.000000 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat Starting wfc are 6 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-12, avg # of iterations = 18.2 total cpu time spent up to now is 2.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 15.0928 ev Writing output data file ni.save init_run : 0.42s CPU 0.42s WALL ( 1 calls) electrons : 1.35s CPU 1.41s 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 : 1.08s CPU 1.14s 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 : 0.00s CPU 0.00s WALL ( 145 calls) cegterg : 1.01s CPU 1.07s WALL ( 184 calls) Called by sum_band: Called by *egterg: h_psi : 0.49s CPU 0.49s WALL ( 2974 calls) s_psi : 0.04s CPU 0.04s WALL ( 2974 calls) g_psi : 0.00s CPU 0.00s WALL ( 2645 calls) cdiaghg : 0.36s CPU 0.39s WALL ( 2790 calls) Called by h_psi: h_psi:pot : 0.48s CPU 0.48s WALL ( 2974 calls) h_psi:calbec : 0.06s CPU 0.04s WALL ( 2974 calls) vloc_psi : 0.38s CPU 0.39s WALL ( 2974 calls) add_vuspsi : 0.03s CPU 0.04s WALL ( 2974 calls) General routines calbec : 0.05s CPU 0.04s WALL ( 2974 calls) fft : 0.00s CPU 0.00s WALL ( 6 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 0.30s CPU 0.30s WALL ( 29006 calls) interpolate : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 145 calls) Parallel routines fft_scatter : 0.06s CPU 0.08s WALL ( 29013 calls) PWSCF : 2.89s CPU 2.97s WALL This run was terminated on: 15:26:23 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=