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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:23:36
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 CELL_PARAMETERS card
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.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file O.pz-rrkjus.UPF: wavefunction(s) 2S 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 189 189 60 2513 2513 469
Max 190 190 61 2516 2516 472
Sum 379 379 121 5029 5029 941
bravais-lattice index = 0
lattice parameter (alat) = 7.9266 a.u.
unit-cell volume = 124.5113 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 11
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 180.0000 Ry
convergence threshold = 1.0E-05
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.926648 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) = ( 0.000000 0.500000 0.500000 )
a(2) = ( 0.500000 0.000000 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
PseudoPot. # 2 for O read from file:
/home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 1.00000 Ni( 1.00)
O 6.00 1.00000 O ( 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 )
2 O tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 8 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 4) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1875000
k( 5) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.7500000
k( 6) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.3750000
k( 7) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0937500
k( 8) = ( -1.0000000 0.5000000 0.0000000), wk = 0.1875000
Dense grid: 5029 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 2.61MB
Estimated total allocated dynamical RAM > 5.23MB
Check: negative/imaginary core charge= -0.000114 0.000000
Initial potential from superposition of free atoms
starting charge 15.99966, renormalised to 16.00000
Starting wfc are 10 randomized atomic wfcs + 1 random wfc
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 11.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.1
negative rho (up, down): 7.025E-06 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -117.04141009 Ry
Harris-Foulkes estimate = -117.68336845 Ry
estimated scf accuracy < 0.78613502 Ry
iteration # 2 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.91E-03, avg # of iterations = 2.1
total cpu time spent up to now is 1.1 secs
total energy = -116.87984931 Ry
Harris-Foulkes estimate = -118.44124112 Ry
estimated scf accuracy < 4.62533904 Ry
iteration # 3 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.91E-03, avg # of iterations = 2.2
total cpu time spent up to now is 1.1 secs
total energy = -117.50975170 Ry
Harris-Foulkes estimate = -117.51565496 Ry
estimated scf accuracy < 0.01489189 Ry
iteration # 4 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.31E-05, avg # of iterations = 2.6
total cpu time spent up to now is 1.2 secs
total energy = -117.51300594 Ry
Harris-Foulkes estimate = -117.51365737 Ry
estimated scf accuracy < 0.00199836 Ry
iteration # 5 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-05, avg # of iterations = 2.5
negative rho (up, down): 6.118E-07 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -117.51329993 Ry
Harris-Foulkes estimate = -117.51330520 Ry
estimated scf accuracy < 0.00001074 Ry
iteration # 6 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.71E-08, avg # of iterations = 2.4
negative rho (up, down): 3.224E-06 0.000E+00
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev):
-8.6486 8.3205 8.3205 8.3205 9.5801 9.5801 9.5801 9.7123
9.7123 12.9829 29.1480
k = 0.2500 0.2500-0.2500 ( 631 PWs) bands (ev):
-8.0188 5.3311 6.7884 6.7884 9.9767 9.9767 10.1721 11.4704
11.4704 15.6162 23.5531
k =-0.5000-0.5000 0.5000 ( 628 PWs) bands (ev):
-7.2634 3.2935 5.9944 5.9944 10.3876 10.3876 10.7557 12.5522
12.5522 17.0004 21.1680
k = 0.5000 0.0000 0.0000 ( 632 PWs) bands (ev):
-7.8813 5.0373 7.3497 7.3497 9.0886 9.9026 10.5882 10.5882
10.9535 16.7435 24.4619
k =-0.2500-0.7500 0.7500 ( 637 PWs) bands (ev):
-7.2333 4.3024 5.7537 6.4203 9.7097 10.4982 10.6956 11.3831
11.3987 18.8073 21.0765
k = 0.0000-0.5000 0.5000 ( 636 PWs) bands (ev):
-7.3889 4.3084 5.9754 6.1189 10.1717 10.3059 10.6306 10.8169
12.4713 18.3311 22.2541
k =-1.0000 0.0000 0.0000 ( 636 PWs) bands (ev):
-7.1887 4.5161 7.0610 7.0610 8.6158 10.0964 10.6291 10.6629
10.6629 17.5597 21.7361
k =-1.0000 0.5000 0.0000 ( 648 PWs) bands (ev):
-7.0828 5.3209 5.3209 5.6996 10.2582 10.2582 10.4988 10.6636
11.3116 19.8026 21.9687
the Fermi energy is 11.3675 ev
! total energy = -117.51330172 Ry
Harris-Foulkes estimate = -117.51330596 Ry
estimated scf accuracy < 0.00000497 Ry
The total energy is the sum of the following terms:
one-electron contribution = -7.96034530 Ry
hartree contribution = 21.97717019 Ry
xc contribution = -36.36361122 Ry
ewald contribution = -95.16117712 Ry
smearing contrib. (-TS) = -0.00533828 Ry
convergence has been achieved in 6 iterations
Writing output data file NiO.save
init_run : 0.77s CPU 0.78s WALL ( 1 calls)
electrons : 0.53s CPU 0.53s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.36s CPU 0.36s WALL ( 6 calls)
sum_band : 0.11s CPU 0.11s WALL ( 6 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls)
newd : 0.05s CPU 0.05s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 104 calls)
cegterg : 0.36s CPU 0.34s WALL ( 48 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 48 calls)
addusdens : 0.05s CPU 0.05s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.26s CPU 0.26s WALL ( 176 calls)
s_psi : 0.02s CPU 0.02s WALL ( 176 calls)
g_psi : 0.00s CPU 0.00s WALL ( 120 calls)
cdiaghg : 0.04s CPU 0.03s WALL ( 168 calls)
Called by h_psi:
h_psi:pot : 0.26s CPU 0.25s WALL ( 176 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 176 calls)
vloc_psi : 0.22s CPU 0.21s WALL ( 176 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 176 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 224 calls)
fft : 0.00s CPU 0.01s WALL ( 41 calls)
fftw : 0.24s CPU 0.23s WALL ( 3386 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
fft_scatter : 0.02s CPU 0.03s WALL ( 3427 calls)
PWSCF : 1.43s CPU 1.45s WALL
This run was terminated on: 10:23:38 8Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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