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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:26:13
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)
Starting magnetic structure
atomic species magnetization
Ni 0.800
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 > 1.38MB
Estimated total allocated dynamical RAM > 2.75MB
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
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 4.2 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 15.3269 ev
Writing output data file ni.save
init_run : 0.43s CPU 0.43s WALL ( 1 calls)
electrons : 2.67s CPU 2.80s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.16s CPU 2.29s 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 : 0.01s CPU 0.01s WALL ( 290 calls)
cegterg : 2.02s CPU 2.15s WALL ( 371 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.95s CPU 0.98s WALL ( 5951 calls)
s_psi : 0.09s CPU 0.08s WALL ( 5951 calls)
g_psi : 0.00s CPU 0.01s WALL ( 5290 calls)
cdiaghg : 0.69s CPU 0.78s WALL ( 5580 calls)
Called by h_psi:
h_psi:pot : 0.94s CPU 0.97s WALL ( 5951 calls)
h_psi:calbec : 0.08s CPU 0.09s WALL ( 5951 calls)
vloc_psi : 0.74s CPU 0.79s WALL ( 5951 calls)
add_vuspsi : 0.11s CPU 0.08s WALL ( 5951 calls)
General routines
calbec : 0.08s CPU 0.08s WALL ( 5951 calls)
fft : 0.00s CPU 0.00s WALL ( 9 calls)
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
fftw : 0.56s CPU 0.61s WALL ( 58086 calls)
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
davcio : 0.01s CPU 0.00s WALL ( 290 calls)
Parallel routines
fft_scatter : 0.20s CPU 0.17s WALL ( 58097 calls)
PWSCF : 4.23s CPU 4.37s WALL
This run was terminated on: 15:26:18 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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