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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15:25:48
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
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 533 129
Max 211 70 28 2802 534 130
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= 9
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-10
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)= 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 0.700
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= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0039062
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0117188
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0117188
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0117188
k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0117188
k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0117188
k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0117188
k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0117188
k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0117188
k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0234375
k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0234375
k( 12) = ( 0.0625000 0.1875000 0.5625000), wk = 0.0234375
k( 13) = ( 0.0625000 0.1875000 0.6875000), wk = 0.0234375
k( 14) = ( 0.0625000 0.1875000 0.8125000), wk = 0.0234375
k( 15) = ( 0.0625000 0.1875000 0.9375000), wk = 0.0234375
k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0117188
k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0234375
k( 18) = ( 0.0625000 0.3125000 0.5625000), wk = 0.0234375
k( 19) = ( 0.0625000 0.3125000 0.6875000), wk = 0.0234375
k( 20) = ( 0.0625000 0.3125000 0.8125000), wk = 0.0234375
k( 21) = ( 0.0625000 0.3125000 0.9375000), wk = 0.0234375
k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0117188
k( 23) = ( 0.0625000 0.4375000 0.5625000), wk = 0.0234375
k( 24) = ( 0.0625000 0.4375000 0.6875000), wk = 0.0234375
k( 25) = ( 0.0625000 0.4375000 0.8125000), wk = 0.0234375
k( 26) = ( 0.0625000 0.4375000 0.9375000), wk = 0.0234375
k( 27) = ( 0.0625000 0.5625000 0.5625000), wk = 0.0117188
k( 28) = ( 0.0625000 0.5625000 0.6875000), wk = 0.0234375
k( 29) = ( 0.0625000 0.5625000 0.8125000), wk = 0.0234375
k( 30) = ( 0.0625000 0.6875000 0.6875000), wk = 0.0117188
k( 31) = ( 0.0625000 0.6875000 0.8125000), wk = 0.0234375
k( 32) = ( 0.0625000 0.8125000 0.8125000), wk = 0.0117188
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0039062
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0117188
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0117188
k( 36) = ( 0.1875000 0.1875000 0.5625000), wk = 0.0117188
k( 37) = ( 0.1875000 0.1875000 0.6875000), wk = 0.0117188
k( 38) = ( 0.1875000 0.1875000 0.8125000), wk = 0.0117188
k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0117188
k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0234375
k( 41) = ( 0.1875000 0.3125000 0.5625000), wk = 0.0234375
k( 42) = ( 0.1875000 0.3125000 0.6875000), wk = 0.0234375
k( 43) = ( 0.1875000 0.3125000 0.8125000), wk = 0.0234375
k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0117188
k( 45) = ( 0.1875000 0.4375000 0.5625000), wk = 0.0234375
k( 46) = ( 0.1875000 0.4375000 0.6875000), wk = 0.0234375
k( 47) = ( 0.1875000 0.4375000 0.8125000), wk = 0.0234375
k( 48) = ( 0.1875000 0.5625000 0.5625000), wk = 0.0117188
k( 49) = ( 0.1875000 0.5625000 0.6875000), wk = 0.0234375
k( 50) = ( 0.1875000 0.6875000 0.6875000), wk = 0.0117188
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0039062
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0117188
k( 53) = ( 0.3125000 0.3125000 0.5625000), wk = 0.0117188
k( 54) = ( 0.3125000 0.3125000 0.6875000), wk = 0.0117188
k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0117188
k( 56) = ( 0.3125000 0.4375000 0.5625000), wk = 0.0234375
k( 57) = ( 0.3125000 0.4375000 0.6875000), wk = 0.0234375
k( 58) = ( 0.3125000 0.5625000 0.5625000), wk = 0.0117188
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0039062
k( 60) = ( 0.4375000 0.4375000 0.5625000), wk = 0.0117188
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 > 4.08MB
Estimated total allocated dynamical RAM > 8.15MB
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
Initial potential from superposition of free atoms
starting charge 9.99966, renormalised to 10.00000
Starting wfc are 6 randomized atomic wfcs + 3 random wfc
total cpu time spent up to now is 0.5 secs
per-process dynamical memory: 9.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
total cpu time spent up to now is 0.9 secs
total energy = -85.34898273 Ry
Harris-Foulkes estimate = -85.36841722 Ry
estimated scf accuracy < 0.91588252 Ry
total magnetization = 1.85 Bohr mag/cell
absolute magnetization = 1.87 Bohr mag/cell
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -85.52863258 Ry
Harris-Foulkes estimate = -85.84252768 Ry
estimated scf accuracy < 0.93769504 Ry
total magnetization = 0.66 Bohr mag/cell
absolute magnetization = 0.78 Bohr mag/cell
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.16E-03, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -85.71075893 Ry
Harris-Foulkes estimate = -85.68292280 Ry
estimated scf accuracy < 0.04343615 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -85.72218440 Ry
Harris-Foulkes estimate = -85.72164150 Ry
estimated scf accuracy < 0.00123037 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.74 Bohr mag/cell
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-05, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -85.72251023 Ry
Harris-Foulkes estimate = -85.72235654 Ry
estimated scf accuracy < 0.00019072 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.71 Bohr mag/cell
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-06, avg # of iterations = 1.8
total cpu time spent up to now is 1.8 secs
total energy = -85.72256222 Ry
Harris-Foulkes estimate = -85.72257240 Ry
estimated scf accuracy < 0.00002555 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-07, avg # of iterations = 1.3
total cpu time spent up to now is 2.0 secs
total energy = -85.72256746 Ry
Harris-Foulkes estimate = -85.72256749 Ry
estimated scf accuracy < 0.00000009 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.66E-10, avg # of iterations = 2.8
total cpu time spent up to now is 2.3 secs
total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256754 Ry
estimated scf accuracy < 0.00000016 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 9 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.66E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256763 Ry
estimated scf accuracy < 2.1E-09 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 10 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-11, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256763 Ry
estimated scf accuracy < 5.2E-10 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
iteration # 11 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-12, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 8.6888 magn: 0.6538 constr: 0.0000
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
the Fermi energy is 15.2988 ev
! total energy = -85.72256763 Ry
Harris-Foulkes estimate = -85.72256763 Ry
estimated scf accuracy < 7.5E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.29268226 Ry
hartree contribution = 14.34695417 Ry
xc contribution = -29.60850600 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = 0.00034630 Ry
total magnetization = 0.62 Bohr mag/cell
absolute magnetization = 0.69 Bohr mag/cell
convergence has been achieved in 11 iterations
Writing output data file ni.save
init_run : 0.49s CPU 0.49s WALL ( 1 calls)
electrons : 2.16s CPU 2.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 1.60s CPU 1.68s WALL ( 11 calls)
sum_band : 0.41s CPU 0.41s WALL ( 11 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls)
newd : 0.11s CPU 0.11s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.07s WALL ( 2760 calls)
cegterg : 1.48s CPU 1.57s WALL ( 1320 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.01s WALL ( 1320 calls)
addusdens : 0.14s CPU 0.14s WALL ( 11 calls)
Called by *egterg:
h_psi : 0.83s CPU 0.91s WALL ( 3736 calls)
s_psi : 0.05s CPU 0.07s WALL ( 3736 calls)
g_psi : 0.01s CPU 0.01s WALL ( 2296 calls)
cdiaghg : 0.39s CPU 0.38s WALL ( 3616 calls)
Called by h_psi:
h_psi:pot : 0.82s CPU 0.91s WALL ( 3736 calls)
h_psi:calbec : 0.08s CPU 0.08s WALL ( 3736 calls)
vloc_psi : 0.68s CPU 0.75s WALL ( 3736 calls)
add_vuspsi : 0.06s CPU 0.07s WALL ( 3736 calls)
General routines
calbec : 0.09s CPU 0.10s WALL ( 5056 calls)
fft : 0.01s CPU 0.02s WALL ( 194 calls)
ffts : 0.00s CPU 0.00s WALL ( 46 calls)
fftw : 0.62s CPU 0.70s WALL ( 67236 calls)
interpolate : 0.00s CPU 0.01s WALL ( 46 calls)
davcio : 0.00s CPU 0.00s WALL ( 120 calls)
Parallel routines
fft_scatter : 0.17s CPU 0.20s WALL ( 67476 calls)
PWSCF : 2.80s CPU 2.90s WALL
This run was terminated on: 15:25:51 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
