mirror of https://gitlab.com/QEF/q-e.git
234 lines
8.7 KiB
Plaintext
234 lines
8.7 KiB
Plaintext
|
|
Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:59:28
|
|
|
|
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
|
|
|
|
Reading data from directory:
|
|
/home/pietro/espresso-svn/tempdir/_ph0/copper.save
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 579 99 45 12910 917 280
|
|
Max 580 100 46 12911 920 281
|
|
Sum 1159 199 91 25821 1837 561
|
|
|
|
1 / 1 q-points for this run, from 1 to 1:
|
|
N xq(1) xq(2) xq(3)
|
|
1 1.000000000 0.000000000 0.000000000
|
|
|
|
|
|
Calculation of q = 1.0000000 0.0000000 0.0000000
|
|
|
|
Bands found: reading from /home/pietro/espresso-svn/tempdir/_ph0/
|
|
|
|
Reading data from directory:
|
|
/home/pietro/espresso-svn/tempdir/_ph0/copper.save
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 579 99 45 12910 917 280
|
|
Max 580 100 46 12911 920 281
|
|
Sum 1159 199 91 25821 1837 561
|
|
|
|
|
|
Restart in Phonon calculation
|
|
|
|
|
|
|
|
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
|
|
kinetic-energy cut-off = 30.0000 Ry
|
|
charge density cut-off = 700.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 844.1828 ( 12911 G-vectors) FFT grid: ( 45, 45, 45)
|
|
G cutoff = 144.7170 ( 920 G-vectors) smooth grid: ( 18, 18, 18)
|
|
|
|
number of k points= 128 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
|
|
|
|
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 displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes - Not done in this run
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 1 modes - Not done in this run
|
|
|
|
Compute atoms: 1,
|
|
|
|
|
|
PHONON : 3.50s CPU 3.55s WALL
|
|
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 6 total cpu time : 4.9 secs av.it.: 8.6
|
|
thresh= 3.540E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.100E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Dynamical matrix:
|
|
2 1 0.000000 0.000000
|
|
2 2 0.133578 0.000000
|
|
2 3 0.000000 0.000000
|
|
|
|
PHONON : 4.88s CPU 4.98s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
phq_init : 1.03s CPU 1.04s WALL ( 1 calls)
|
|
|
|
phq_init : 1.03s CPU 1.04s WALL ( 1 calls)
|
|
set_drhoc : 0.28s CPU 0.29s WALL ( 1 calls)
|
|
init_vloc : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
init_us_1 : 0.97s CPU 0.97s WALL ( 2 calls)
|
|
newd : 0.07s CPU 0.08s WALL ( 2 calls)
|
|
drho : 0.44s CPU 0.45s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
phqscf : 1.38s CPU 1.43s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 1.38s CPU 1.43s WALL ( 1 calls)
|
|
solve_linter : 1.36s CPU 1.41s WALL ( 1 calls)
|
|
drhodv : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
|
|
|
|
phqscf : 1.38s CPU 1.43s WALL ( 1 calls)
|
|
solve_linter : 1.36s CPU 1.41s WALL ( 1 calls)
|
|
|
|
solve_linter : 1.36s CPU 1.41s WALL ( 1 calls)
|
|
ortho : 0.00s CPU 0.01s WALL ( 64 calls)
|
|
cgsolve : 0.50s CPU 0.51s WALL ( 64 calls)
|
|
incdrhoscf : 0.02s CPU 0.04s WALL ( 64 calls)
|
|
addusddens : 0.32s CPU 0.33s WALL ( 4 calls)
|
|
vpsifft : 0.04s CPU 0.04s WALL ( 64 calls)
|
|
dv_of_drho : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
mix_pot : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
psymdvscf : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
newdq : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
adddvscf : 0.01s CPU 0.00s WALL ( 64 calls)
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
cgsolve : 0.50s CPU 0.51s WALL ( 64 calls)
|
|
ch_psi : 0.48s CPU 0.50s WALL ( 706 calls)
|
|
|
|
ch_psi : 0.48s CPU 0.50s WALL ( 706 calls)
|
|
h_psi : 0.43s CPU 0.43s WALL ( 706 calls)
|
|
last : 0.02s CPU 0.04s WALL ( 706 calls)
|
|
|
|
h_psi : 0.43s CPU 0.43s WALL ( 706 calls)
|
|
add_vuspsi : 0.00s CPU 0.02s WALL ( 706 calls)
|
|
|
|
incdrhoscf : 0.02s CPU 0.04s WALL ( 64 calls)
|
|
addusdbec : 0.00s CPU 0.01s WALL ( 256 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.08s WALL ( 2500 calls)
|
|
fft : 0.04s CPU 0.06s WALL ( 63 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
fftw : 0.44s CPU 0.47s WALL ( 9636 calls)
|
|
davcio : 0.00s CPU 0.01s WALL ( 711 calls)
|
|
write_rec : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
|
|
PHONON : 4.88s CPU 4.98s WALL
|
|
|
|
|
|
This run was terminated on: 14:59:33 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|