mirror of https://gitlab.com/QEF/q-e.git
190 lines
7.1 KiB
Plaintext
190 lines
7.1 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:23:38
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in CELL_PARAMETERS card
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Atomic positions and unit cell read from directory:
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/home/pietro/espresso-svn/tempdir/NiO.save/
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 189 189 69 2513 2513 518
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Max 190 190 70 2516 2516 519
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Sum 379 379 139 5029 5029 1037
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bravais-lattice index = 0
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lattice parameter (alat) = 7.9266 a.u.
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unit-cell volume = 124.5113 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 16.00
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number of Kohn-Sham states= 11
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kinetic-energy cutoff = 45.0000 Ry
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charge density cutoff = 180.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.926648 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.000000 0.500000 0.500000 )
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a(2) = ( 0.500000 0.000000 0.500000 )
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a(3) = ( 0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 1.000000 1.000000 )
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b(2) = ( 1.000000 -1.000000 1.000000 )
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b(3) = ( 1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file:
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/home/pietro/espresso-svn/pseudo/Ni.pz-nd-rrkjus.UPF
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MD5 check sum: bf64e4f20c74808dea28321d1ca350c3
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1203 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for O read from file:
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/home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF
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MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 1.00000 Ni( 1.00)
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O 6.00 1.00000 O ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 1728 gaussian smearing, width (Ry)= 0.0100
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 5029 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.48MB
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Estimated total allocated dynamical RAM > 2.97MB
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Check: negative/imaginary core charge= -0.000114 0.000000
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/NiO.save/charge-density.dat
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negative rho (up, down): 3.224E-06 0.000E+00
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Starting wfc are 10 randomized atomic wfcs + 1 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 6.25E-09, avg # of iterations = 13.1
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total cpu time spent up to now is 53.2 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 11.2816 ev
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Writing output data file NiO.save
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init_run : 0.79s CPU 0.80s WALL ( 1 calls)
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electrons : 51.47s CPU 52.26s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by electrons:
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c_bands : 51.44s CPU 52.22s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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newd : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.24s CPU 0.26s WALL ( 1728 calls)
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cegterg : 46.20s CPU 46.82s WALL ( 1741 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 30.06s CPU 30.78s WALL ( 26041 calls)
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s_psi : 2.19s CPU 2.31s WALL ( 26041 calls)
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g_psi : 0.17s CPU 0.18s WALL ( 22572 calls)
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cdiaghg : 6.70s CPU 6.52s WALL ( 24300 calls)
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Called by h_psi:
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h_psi:pot : 29.97s CPU 30.65s WALL ( 26041 calls)
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h_psi:calbec : 2.54s CPU 2.55s WALL ( 26041 calls)
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vloc_psi : 25.22s CPU 25.74s WALL ( 26041 calls)
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add_vuspsi : 2.15s CPU 2.31s WALL ( 26041 calls)
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General routines
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calbec : 2.51s CPU 2.52s WALL ( 26041 calls)
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fft : 0.01s CPU 0.01s WALL ( 5 calls)
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fftw : 23.47s CPU 23.85s WALL ( 333208 calls)
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davcio : 0.12s CPU 0.11s WALL ( 3456 calls)
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Parallel routines
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fft_scatter : 3.33s CPU 3.34s WALL ( 333213 calls)
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PWSCF : 54.44s CPU 55.53s WALL
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This run was terminated on: 10:24:33 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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