mirror of https://gitlab.com/QEF/q-e.git
184 lines
6.8 KiB
Plaintext
184 lines
6.8 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26:13
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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 ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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/ni.save/
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S 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 210 69 27 2799 533 141
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Max 211 70 28 2802 534 142
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Sum 421 139 55 5601 1067 283
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bravais-lattice index = 2
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lattice parameter (alat) = 6.4800 a.u.
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unit-cell volume = 68.0244 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 10.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 288.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 6.480000 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 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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atomic species valence mass pseudopotential
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Ni 10.00 58.69000 Ni( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Ni 0.800
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48 Sym. Ops., with inversion, 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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number of k points= 145 (tetrahedron method)
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25)
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Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 1.38MB
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Estimated total allocated dynamical RAM > 2.75MB
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000015 0.000000
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/ni.save/charge-density.dat
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Starting wfc are 6 randomized atomic wfcs + 2 random wfc
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-12, avg # of iterations = 18.2
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total cpu time spent up to now is 4.2 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 15.3269 ev
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Writing output data file ni.save
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init_run : 0.43s CPU 0.43s WALL ( 1 calls)
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electrons : 2.67s CPU 2.80s 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 : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.16s CPU 2.29s 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 : 0.01s CPU 0.01s WALL ( 290 calls)
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cegterg : 2.02s CPU 2.15s WALL ( 371 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.95s CPU 0.98s WALL ( 5951 calls)
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s_psi : 0.09s CPU 0.08s WALL ( 5951 calls)
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g_psi : 0.00s CPU 0.01s WALL ( 5290 calls)
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cdiaghg : 0.69s CPU 0.78s WALL ( 5580 calls)
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Called by h_psi:
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h_psi:pot : 0.94s CPU 0.97s WALL ( 5951 calls)
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h_psi:calbec : 0.08s CPU 0.09s WALL ( 5951 calls)
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vloc_psi : 0.74s CPU 0.79s WALL ( 5951 calls)
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add_vuspsi : 0.11s CPU 0.08s WALL ( 5951 calls)
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General routines
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calbec : 0.08s CPU 0.08s WALL ( 5951 calls)
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fft : 0.00s CPU 0.00s WALL ( 9 calls)
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ffts : 0.00s CPU 0.00s WALL ( 2 calls)
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fftw : 0.56s CPU 0.61s WALL ( 58086 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
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davcio : 0.01s CPU 0.00s WALL ( 290 calls)
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Parallel routines
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fft_scatter : 0.20s CPU 0.17s WALL ( 58097 calls)
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PWSCF : 4.23s CPU 4.37s WALL
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This run was terminated on: 15:26:18 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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