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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:34
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
gamma-point specific algorithms are used
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 1168 419 104 60163 13005 1648
Max 1171 422 106 60166 13010 1658
Sum 4677 1685 421 240657 52035 6619
bravais-lattice index = 1
lattice parameter (alat) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 14.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 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 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.500
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 120329 G-vectors FFT dimensions: ( 80, 80, 80)
Smooth grid: 26018 G-vectors FFT dimensions: ( 48, 48, 48)
Occupations read from input
Spin-up
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
Spin-down
1.0000 0.6000 0.6000 0.6000 0.6000 0.6000
Estimated max dynamical RAM per process > 35.85Mb
Estimated total allocated dynamical RAM > 143.38Mb
Generating pointlists ...
new r_m : 0.4125 (alat units) 5.7750 (a.u.) for type 1
Check: negative/imaginary core charge= -0.000019 0.000000
Initial potential from superposition of free atoms
starting charge 9.99954, renormalised to 10.00000
negative rho (up, down): 8.749E-06 2.916E-06
Starting wfc are 6 atomic wfcs
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 43.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 3.038E-06 1.093E-07
total cpu time spent up to now is 2.7 secs
total energy = -85.37721426 Ry
Harris-Foulkes estimate = -85.46968121 Ry
estimated scf accuracy < 0.47018231 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.15 Bohr mag/cell
iteration # 2 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.70E-03, avg # of iterations = 1.5
negative rho (up, down): 1.113E-03 5.050E-04
total cpu time spent up to now is 3.8 secs
total energy = -85.42457500 Ry
Harris-Foulkes estimate = -85.41228493 Ry
estimated scf accuracy < 0.11346828 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.18 Bohr mag/cell
iteration # 3 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.13E-03, avg # of iterations = 2.0
negative rho (up, down): 6.437E-03 3.898E-03
total cpu time spent up to now is 4.9 secs
total energy = -85.45594924 Ry
Harris-Foulkes estimate = -85.43683488 Ry
estimated scf accuracy < 0.02490119 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.12 Bohr mag/cell
iteration # 4 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.49E-04, avg # of iterations = 1.5
negative rho (up, down): 6.011E-03 3.916E-03
total cpu time spent up to now is 6.0 secs
total energy = -85.45718111 Ry
Harris-Foulkes estimate = -85.45663504 Ry
estimated scf accuracy < 0.00161096 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.07 Bohr mag/cell
iteration # 5 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 1.5
negative rho (up, down): 3.822E-03 2.706E-03
total cpu time spent up to now is 7.1 secs
total energy = -85.45780081 Ry
Harris-Foulkes estimate = -85.45736320 Ry
estimated scf accuracy < 0.00002514 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 6 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.51E-07, avg # of iterations = 3.0
negative rho (up, down): 2.327E-03 1.716E-03
total cpu time spent up to now is 8.3 secs
total energy = -85.45819333 Ry
Harris-Foulkes estimate = -85.45781485 Ry
estimated scf accuracy < 0.00002265 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.06 Bohr mag/cell
iteration # 7 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.27E-07, avg # of iterations = 2.5
negative rho (up, down): 1.388E-03 9.620E-04
total cpu time spent up to now is 9.4 secs
total energy = -85.45846822 Ry
Harris-Foulkes estimate = -85.45819814 Ry
estimated scf accuracy < 0.00000040 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 8 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.5
negative rho (up, down): 8.000E-04 5.184E-04
total cpu time spent up to now is 10.6 secs
total energy = -85.45863826 Ry
Harris-Foulkes estimate = -85.45846870 Ry
estimated scf accuracy < 0.00000048 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 9 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.0
negative rho (up, down): 4.431E-04 2.751E-04
total cpu time spent up to now is 11.7 secs
total energy = -85.45874594 Ry
Harris-Foulkes estimate = -85.45863849 Ry
estimated scf accuracy < 0.00000050 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 10 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.5
negative rho (up, down): 2.352E-04 1.391E-04
total cpu time spent up to now is 12.8 secs
total energy = -85.45880825 Ry
Harris-Foulkes estimate = -85.45874623 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 11 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.21E-10, avg # of iterations = 2.5
negative rho (up, down): 1.210E-04 6.607E-05
total cpu time spent up to now is 14.0 secs
total energy = -85.45884488 Ry
Harris-Foulkes estimate = -85.45880832 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
iteration # 12 ecut= 27.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.43E-10, avg # of iterations = 3.0
Magnetic moment per site:
atom: 1 charge: 9.9588 magn: 2.0058 constr: 0.0000
total cpu time spent up to now is 15.0 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-5.3501 -9.5812 -9.5808 -9.5808 -9.5812 -9.5808
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 3310 PWs) bands (ev):
-5.0094 -7.4616 -7.4611 -7.4611 -7.4616 -7.4611
! total energy = -85.45889608 Ry
Harris-Foulkes estimate = -85.45884491 Ry
estimated scf accuracy < 3.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -84.30683944 Ry
hartree contribution = 48.60496026 Ry
xc contribution = -29.49060633 Ry
ewald contribution = -20.26641057 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.05 Bohr mag/cell
convergence has been achieved in 12 iterations
Writing output data file pwscf.save
init_run : 1.20s CPU 1.41s WALL ( 1 calls)
electrons : 12.61s CPU 13.56s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.51s CPU 0.55s WALL ( 1 calls)
Called by electrons:
c_bands : 0.43s CPU 0.44s WALL ( 12 calls)
sum_band : 4.50s CPU 4.90s WALL ( 12 calls)
v_of_rho : 5.41s CPU 5.60s WALL ( 13 calls)
newd : 2.06s CPU 2.39s WALL ( 13 calls)
mix_rho : 0.46s CPU 0.49s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 52 calls)
regterg : 0.39s CPU 0.40s WALL ( 24 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 24 calls)
addusdens : 3.76s CPU 4.12s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.34s CPU 0.34s WALL ( 77 calls)
s_psi : 0.00s CPU 0.01s WALL ( 79 calls)
g_psi : 0.00s CPU 0.00s WALL ( 51 calls)
rdiaghg : 0.00s CPU 0.01s WALL ( 75 calls)
Called by h_psi:
h_psi:pot : 0.34s CPU 0.34s WALL ( 77 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 77 calls)
vloc_psi : 0.32s CPU 0.31s WALL ( 77 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 77 calls)
General routines
calbec : 0.02s CPU 0.03s WALL ( 103 calls)
fft : 2.85s CPU 3.21s WALL ( 393 calls)
ffts : 0.06s CPU 0.06s WALL ( 50 calls)
fftw : 0.24s CPU 0.26s WALL ( 486 calls)
interpolate : 0.45s CPU 0.49s WALL ( 50 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 1.50s CPU 1.88s WALL ( 929 calls)
PWSCF : 13.97s CPU 15.16s WALL
This run was terminated on: 15: 2:50 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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