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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 9:24
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
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
file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
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 105 34 13 1399 266 64
Max 106 35 14 1402 267 65
Sum 421 139 55 5601 1067 259
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= 18
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Noncollinear calculation without spin-orbit
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.pbe-nd-rrkjus.UPF
MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2
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)
16 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= 144 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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 > 5.59Mb
Estimated total allocated dynamical RAM > 22.34Mb
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000016 0.000000
Initial potential from superposition of free atoms
starting charge 9.99954, renormalised to 10.00000
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.865022
magnetization : 0.886502 0.000000 0.000000
magnetization/charge: 0.100000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.886502 90.000000 0.000000
==============================================================================
Starting wfc are 12 randomized atomic wfcs + 6 random wfc
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 11.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 3.6 secs
total energy = -85.73608820 Ry
Harris-Foulkes estimate = -85.96920259 Ry
estimated scf accuracy < 0.31546347 Ry
total magnetization = 0.82 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.83 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.15E-03, avg # of iterations = 2.0
total cpu time spent up to now is 5.3 secs
total energy = -85.80772532 Ry
Harris-Foulkes estimate = -86.01662469 Ry
estimated scf accuracy < 0.46842544 Ry
total magnetization = 0.49 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.54 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.15E-03, avg # of iterations = 1.2
total cpu time spent up to now is 6.5 secs
total energy = -85.89156984 Ry
Harris-Foulkes estimate = -85.89108518 Ry
estimated scf accuracy < 0.00020217 Ry
total magnetization = 0.62 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-06, avg # of iterations = 3.5
total cpu time spent up to now is 9.2 secs
total energy = -85.89206557 Ry
Harris-Foulkes estimate = -85.89205216 Ry
estimated scf accuracy < 0.00004287 Ry
total magnetization = 0.62 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.29E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.3 secs
total energy = -85.89206966 Ry
Harris-Foulkes estimate = -85.89206738 Ry
estimated scf accuracy < 0.00000924 Ry
total magnetization = 0.62 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.7 secs
total energy = -85.89207377 Ry
Harris-Foulkes estimate = -85.89207302 Ry
estimated scf accuracy < 0.00000026 Ry
total magnetization = 0.61 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.0 secs
total energy = -85.89207377 Ry
Harris-Foulkes estimate = -85.89207378 Ry
estimated scf accuracy < 0.00000022 Ry
total magnetization = 0.61 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.18E-09, avg # of iterations = 1.8
total cpu time spent up to now is 14.4 secs
total energy = -85.89207381 Ry
Harris-Foulkes estimate = -85.89207381 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = 0.61 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-10, avg # of iterations = 1.0
total cpu time spent up to now is 15.6 secs
total energy = -85.89207382 Ry
Harris-Foulkes estimate = -85.89207382 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 0.61 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 10 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-10, avg # of iterations = 1.0
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.0000
charge : 8.685468
magnetization : 0.654991 -0.000000 -0.000000
magnetization/charge: 0.075412 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.654991 90.000000 -0.000000
==============================================================================
total cpu time spent up to now is 16.8 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 15.7904 ev
! total energy = -85.89207382 Ry
Harris-Foulkes estimate = -85.89207382 Ry
estimated scf accuracy < 3.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.62383101 Ry
hartree contribution = 14.40931615 Ry
xc contribution = -30.17111628 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = -0.00006034 Ry
total magnetization = 0.61 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
convergence has been achieved in 10 iterations
Writing output data file ni.save
init_run : 0.60s CPU 0.87s WALL ( 1 calls)
electrons : 14.02s CPU 15.80s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.34s CPU 0.43s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 12.15s CPU 13.55s WALL ( 10 calls)
sum_band : 1.60s CPU 1.95s WALL ( 10 calls)
v_of_rho : 0.16s CPU 0.18s WALL ( 11 calls)
newd : 0.11s CPU 0.13s WALL ( 11 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.09s WALL ( 3024 calls)
cegterg : 11.90s CPU 13.27s WALL ( 1440 calls)
Called by sum_band:
sum_band:bec : 0.14s CPU 0.16s WALL ( 1440 calls)
addusdens : 0.25s CPU 0.28s WALL ( 10 calls)
Called by *egterg:
h_psi : 5.44s CPU 6.18s WALL ( 4385 calls)
s_psi : 0.35s CPU 0.45s WALL ( 4385 calls)
g_psi : 0.02s CPU 0.02s WALL ( 2801 calls)
cdiaghg : 4.02s CPU 4.42s WALL ( 4241 calls)
Called by h_psi:
h_psi:pot : 5.42s CPU 6.15s WALL ( 4385 calls)
h_psi:calbec : 0.41s CPU 0.45s WALL ( 4385 calls)
vloc_psi : 4.54s CPU 5.18s WALL ( 4385 calls)
add_vuspsi : 0.47s CPU 0.50s WALL ( 4385 calls)
General routines
calbec : 0.53s CPU 0.62s WALL ( 5825 calls)
fft : 0.08s CPU 0.12s WALL ( 517 calls)
ffts : 0.00s CPU 0.00s WALL ( 84 calls)
fftw : 3.74s CPU 4.48s WALL ( 307168 calls)
interpolate : 0.01s CPU 0.01s WALL ( 84 calls)
davcio : 0.00s CPU 0.00s WALL ( 144 calls)
Parallel routines
fft_scatter : 1.66s CPU 2.14s WALL ( 307769 calls)
PWSCF : 15.01s CPU 17.14s WALL
This run was terminated on: 15: 9:41 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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