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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:59: 9
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
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
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 579 99 36 12910 917 205
Max 580 100 37 12911 920 206
Sum 1159 199 73 25821 1837 411
bravais-lattice index = 2
lattice parameter (alat) = 6.9000 a.u.
unit-cell volume = 82.1273 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 700.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 6.900000 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 Cu read from file:
/home/pietro/espresso-svn/pseudo/Cu.pbe-kjpaw.UPF
MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1199 points, 6 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 0
l(4) = 0
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.54600 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18)
Estimated max dynamical RAM per process > 8.69MB
Estimated total allocated dynamical RAM > 17.38MB
Initial potential from superposition of free atoms
starting charge 10.99972, renormalised to 11.00000
Starting wfc are 9 randomized atomic wfcs + 1 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 20.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.7
total cpu time spent up to now is 1.5 secs
total energy = -213.10075226 Ry
Harris-Foulkes estimate = -213.23331528 Ry
estimated scf accuracy < 0.12103811 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-03, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -213.10608291 Ry
Harris-Foulkes estimate = -213.31686703 Ry
estimated scf accuracy < 0.16593256 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-03, avg # of iterations = 2.9
total cpu time spent up to now is 2.0 secs
total energy = -213.19854794 Ry
Harris-Foulkes estimate = -213.20219003 Ry
estimated scf accuracy < 0.00587342 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.34E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -213.19988036 Ry
Harris-Foulkes estimate = -213.19993438 Ry
estimated scf accuracy < 0.00006744 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.13E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs
total energy = -213.20004036 Ry
Harris-Foulkes estimate = -213.20005890 Ry
estimated scf accuracy < 0.00000287 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.9 secs
total energy = -213.20004488 Ry
Harris-Foulkes estimate = -213.20004551 Ry
estimated scf accuracy < 0.00000298 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total energy = -213.20004440 Ry
Harris-Foulkes estimate = -213.20004547 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total energy = -213.20004427 Ry
Harris-Foulkes estimate = -213.20004463 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 9 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.13E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -213.20004442 Ry
Harris-Foulkes estimate = -213.20004442 Ry
estimated scf accuracy < 2.7E-09 Ry
iteration # 10 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-11, avg # of iterations = 3.0
total cpu time spent up to now is 4.1 secs
total energy = -213.20004444 Ry
Harris-Foulkes estimate = -213.20004444 Ry
estimated scf accuracy < 3.2E-09 Ry
iteration # 11 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-11, avg # of iterations = 3.0
total cpu time spent up to now is 4.4 secs
total energy = -213.20004443 Ry
Harris-Foulkes estimate = -213.20004444 Ry
estimated scf accuracy < 3.7E-09 Ry
iteration # 12 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-11, avg # of iterations = 3.0
total cpu time spent up to now is 4.7 secs
total energy = -213.20004443 Ry
Harris-Foulkes estimate = -213.20004447 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 13 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-11, avg # of iterations = 3.0
total cpu time spent up to now is 5.0 secs
total energy = -213.20004444 Ry
Harris-Foulkes estimate = -213.20004445 Ry
estimated scf accuracy < 4.9E-09 Ry
iteration # 14 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-11, avg # of iterations = 3.0
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 232 PWs) bands (ev):
6.2860 11.9304 12.1227 12.1227 12.7938 12.7938 34.3361 39.1702
39.3020 39.3020
k =-0.3750 0.3750-0.1250 ( 223 PWs) bands (ev):
8.8891 11.6628 12.0769 12.3031 12.7707 13.4576 26.1029 31.5668
39.0862 39.3205
k = 0.3750-0.3750 0.6250 ( 233 PWs) bands (ev):
10.3001 11.8121 12.1802 12.3522 13.3837 15.0788 19.3749 32.7500
34.3617 36.2406
k = 0.1250-0.1250 0.3750 ( 228 PWs) bands (ev):
7.6804 11.6327 12.2353 12.3429 12.7086 13.0171 30.2036 34.6726
36.6893 38.7703
k =-0.1250 0.6250 0.1250 ( 226 PWs) bands (ev):
9.7840 11.1772 12.2078 12.7585 13.3004 13.5602 27.0514 30.4192
30.9700 35.1853
k = 0.6250-0.1250 0.8750 ( 227 PWs) bands (ev):
10.9325 11.1841 11.9340 12.8489 13.3986 18.2968 21.3876 24.8564
27.0713 39.0237
k = 0.3750 0.1250 0.6250 ( 230 PWs) bands (ev):
10.4581 11.4744 11.7740 12.5584 13.1513 14.8036 23.0579 28.5928
31.5990 39.3525
k =-0.1250-0.8750 0.1250 ( 228 PWs) bands (ev):
10.4332 10.8584 12.8992 13.1608 13.4532 16.2538 23.8391 25.2555
28.8551 34.6214
k =-0.3750 0.3750 0.3750 ( 232 PWs) bands (ev):
9.5735 12.0669 12.0669 12.4009 13.2170 13.2170 21.8644 37.2255
37.2255 37.4306
k = 0.3750-0.3750 1.1250 ( 230 PWs) bands (ev):
10.9144 11.4066 11.8869 12.5530 13.1960 17.0777 20.2236 26.0851
32.7235 35.9654
the Fermi energy is 14.8845 ev
! total energy = -213.20004444 Ry
Harris-Foulkes estimate = -213.20004444 Ry
estimated scf accuracy < 2.6E-10 Ry
total all-electron energy = -3309.957062 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.85905663 Ry
hartree contribution = 15.00466203 Ry
xc contribution = -19.53657646 Ry
ewald contribution = -80.40120449 Ry
one-center paw contrib. = -96.40768572 Ry
smearing contrib. (-TS) = -0.00018318 Ry
convergence has been achieved in 14 iterations
Writing output data file copper.save
init_run : 0.91s CPU 0.92s WALL ( 1 calls)
electrons : 3.97s CPU 4.11s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 0.67s CPU 0.68s WALL ( 14 calls)
sum_band : 0.68s CPU 0.73s WALL ( 14 calls)
v_of_rho : 0.48s CPU 0.48s WALL ( 15 calls)
newd : 0.52s CPU 0.56s WALL ( 15 calls)
PAW_pot : 1.73s CPU 1.78s WALL ( 15 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 290 calls)
cegterg : 0.64s CPU 0.66s WALL ( 140 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 140 calls)
addusdens : 0.50s CPU 0.55s WALL ( 14 calls)
Called by *egterg:
h_psi : 0.48s CPU 0.50s WALL ( 506 calls)
s_psi : 0.02s CPU 0.02s WALL ( 506 calls)
g_psi : 0.00s CPU 0.00s WALL ( 356 calls)
cdiaghg : 0.09s CPU 0.09s WALL ( 496 calls)
Called by h_psi:
h_psi:pot : 0.48s CPU 0.50s WALL ( 506 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 506 calls)
vloc_psi : 0.44s CPU 0.46s WALL ( 506 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 506 calls)
General routines
calbec : 0.03s CPU 0.02s WALL ( 646 calls)
fft : 0.20s CPU 0.22s WALL ( 236 calls)
ffts : 0.01s CPU 0.01s WALL ( 29 calls)
fftw : 0.40s CPU 0.44s WALL ( 9248 calls)
interpolate : 0.03s CPU 0.04s WALL ( 29 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.08s CPU 0.11s WALL ( 9513 calls)
PWSCF : 5.16s CPU 5.32s WALL
This run was terminated on: 14:59:14 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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