scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PHonon/examples/example11/reference/Au.scf_pz.out

329 lines
13 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:40:19
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
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 Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D 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 148 70 22 2458 784 152
Max 149 71 23 2462 787 153
Sum 595 283 91 9841 3143 609
bravais-lattice index = 2
lattice parameter (alat) = 7.6660 a.u.
unit-cell volume = 112.6280 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.666000 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 Au read from file:
/home/pietro/espresso-svn/pseudo/Au.rel-pz-kjpaw.UPF
MD5 check sum: b956ecb87c50568e3ccd6514a7847638
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Shape of augmentation charge: PSQ
Using radial grid of 1279 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96655 Au( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0400
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500
Dense grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 5.95Mb
Estimated total allocated dynamical RAM > 23.80Mb
Initial potential from superposition of free atoms
starting charge 10.99992, renormalised to 11.00000
Starting wfc are 18 randomized atomic wfcs + 2 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 2.0 secs
per-process dynamical memory: 24.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.44E-04, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -760.27288273 Ry
Harris-Foulkes estimate = -760.32338867 Ry
estimated scf accuracy < 0.07103547 Ry
iteration # 2 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.46E-04, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
total energy = -760.29322303 Ry
Harris-Foulkes estimate = -760.30904768 Ry
estimated scf accuracy < 0.02551497 Ry
iteration # 3 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.32E-04, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total energy = -760.29915563 Ry
Harris-Foulkes estimate = -760.29919512 Ry
estimated scf accuracy < 0.00009799 Ry
iteration # 4 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.91E-07, avg # of iterations = 2.7
total cpu time spent up to now is 4.9 secs
total energy = -760.29916777 Ry
Harris-Foulkes estimate = -760.29916800 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 5 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.92E-09, avg # of iterations = 1.9
total cpu time spent up to now is 5.5 secs
total energy = -760.29916786 Ry
Harris-Foulkes estimate = -760.29916787 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.99E-10, avg # of iterations = 1.0
total cpu time spent up to now is 6.0 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev):
6.4059 6.4059 10.6187 10.6187 10.7031 10.7031 11.9303 11.9303
12.9448 12.9448 13.1525 13.1525 31.9168 31.9168 32.8942 32.8942
35.5684 35.5684 36.5511 36.5511
k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev):
8.5017 8.5017 10.5449 10.5449 10.9388 10.9388 12.1351 12.1351
12.8948 12.8948 14.3166 14.3166 25.8414 25.8414 30.6829 30.6829
33.8623 33.8623 37.4665 37.4665
k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev):
8.7846 8.7846 10.5047 10.5047 11.7104 11.7104 12.5183 12.5183
14.1803 14.1803 16.3346 16.3346 19.7648 19.7648 30.7322 30.7322
32.1091 32.1091 33.2166 33.2166
k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev):
7.6797 7.6797 10.2998 10.2998 10.9455 10.9455 12.2842 12.2842
12.7586 12.7586 13.5527 13.5527 29.2211 29.2211 33.0608 33.0608
33.3974 33.3974 35.8535 35.8535
k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev):
9.0425 9.0425 9.7098 9.7098 11.4241 11.4241 12.8676 12.8676
13.7579 13.7579 14.5191 14.5191 26.0540 26.0540 29.3962 29.3962
30.6285 30.6285 33.8508 33.8508
k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev):
9.5586 9.5586 9.9929 9.9929 11.3444 11.3444 13.0212 13.0212
14.2359 14.2359 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279
27.4701 27.4701 36.3244 36.3244
k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev):
9.4136 9.4136 10.3777 10.3777 10.8912 10.8912 12.4860 12.4860
13.6525 13.6525 16.0152 16.0152 23.0399 23.0399 28.0448 28.0448
30.9453 30.9453 35.4360 35.4360
k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev):
8.9314 8.9314 9.2511 9.2511 12.9180 12.9180 13.5981 13.5981
14.5372 14.5372 17.1181 17.1181 22.6281 22.6281 25.5047 25.5047
27.5796 27.5796 34.2834 34.2834
k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev):
8.3718 8.3718 10.5968 10.5968 11.8217 11.8217 12.4539 12.4539
13.6666 13.6666 14.1592 14.1592 22.3373 22.3373 31.6439 31.6439
33.9022 33.9022 35.6456 35.6456
k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev):
9.5188 9.5188 10.3448 10.3448 11.4207 11.4207 12.4105 12.4105
13.7986 13.7986 17.9812 17.9812 20.8977 20.8977 25.9871 25.9871
31.7100 31.7100 33.3291 33.3291
the Fermi energy is 16.2302 ev
! total energy = -760.29916786 Ry
Harris-Foulkes estimate = -760.29916786 Ry
estimated scf accuracy < 1.7E-10 Ry
total all-electron energy = -38075.422517 Ry
The total energy is the sum of the following terms:
one-electron contribution = 14.57535138 Ry
hartree contribution = 7.29471631 Ry
xc contribution = -31.40480639 Ry
ewald contribution = -72.36737685 Ry
one-center paw contrib. = -678.39417859 Ry
smearing contrib. (-TS) = -0.00287372 Ry
convergence has been achieved in 6 iterations
Writing output data file gold.save
init_run : 0.74s CPU 0.91s WALL ( 1 calls)
electrons : 3.66s CPU 4.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.08s CPU 0.11s WALL ( 1 calls)
potinit : 0.14s CPU 0.15s WALL ( 1 calls)
Called by electrons:
c_bands : 1.85s CPU 2.03s WALL ( 7 calls)
sum_band : 0.69s CPU 0.77s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls)
newd : 0.49s CPU 0.55s WALL ( 7 calls)
PAW_pot : 0.82s CPU 0.86s WALL ( 7 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 150 calls)
cegterg : 1.78s CPU 1.95s WALL ( 70 calls)
Called by sum_band:
sum_band:bec : 0.14s CPU 0.16s WALL ( 70 calls)
addusdens : 0.23s CPU 0.25s WALL ( 7 calls)
Called by *egterg:
h_psi : 1.22s CPU 1.35s WALL ( 230 calls)
s_psi : 0.10s CPU 0.12s WALL ( 230 calls)
g_psi : 0.00s CPU 0.00s WALL ( 150 calls)
cdiaghg : 0.22s CPU 0.23s WALL ( 210 calls)
Called by h_psi:
h_psi:pot : 1.22s CPU 1.35s WALL ( 230 calls)
h_psi:calbec : 0.08s CPU 0.10s WALL ( 230 calls)
vloc_psi : 1.00s CPU 1.13s WALL ( 230 calls)
add_vuspsi : 0.14s CPU 0.12s WALL ( 230 calls)
General routines
calbec : 0.10s CPU 0.14s WALL ( 300 calls)
fft : 0.07s CPU 0.07s WALL ( 162 calls)
ffts : 0.02s CPU 0.01s WALL ( 56 calls)
fftw : 1.12s CPU 1.22s WALL ( 16644 calls)
interpolate : 0.04s CPU 0.04s WALL ( 56 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.27s CPU 0.33s WALL ( 16862 calls)
PWSCF : 5.50s CPU 6.11s WALL
This run was terminated on: 16:40:25 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink