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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:50
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
Reading data from directory:
/home/pietro/espresso-svn/tempdir/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 289 49 18 6454 457 102
Max 290 50 19 6456 460 104
Sum 1159 199 73 25821 1837 411
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of Cu at Gamma
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 = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 844.1828 ( 6455 G-vectors) FFT grid: ( 45, 45, 45)
G cutoff = 144.7170 ( 460 G-vectors) smooth grid: ( 18, 18, 18)
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
PseudoPot. # 1 for Cu read from file:
./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
Mode symmetry, O_h (m-3m) point group:
Atomic displacements:
There are 1 irreducible representations
Representation 1 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 2.8000
PHONON : 2.08s CPU 2.68s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -3.4500E-28 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 7.8676E-28 3.1347E-38
Pert. # 3: Fermi energy shift (Ry) = 1.6829E-28 -1.5673E-38
iter # 1 total cpu time : 5.7 secs av.it.: 5.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.256E-07
Pert. # 1: Fermi energy shift (Ry) = -3.1134E-28 4.8979E-40
Pert. # 2: Fermi energy shift (Ry) = -5.0908E-28 1.7143E-39
Pert. # 3: Fermi energy shift (Ry) = -7.3627E-29 -4.8979E-40
iter # 2 total cpu time : 8.8 secs av.it.: 10.3
thresh= 9.087E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-08
Pert. # 1: Fermi energy shift (Ry) = 3.1134E-28 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 1.0729E-27 -6.1224E-41
Pert. # 3: Fermi energy shift (Ry) = -1.5146E-28 1.2245E-40
iter # 3 total cpu time : 11.8 secs av.it.: 9.9
thresh= 1.611E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.185E-09
Pert. # 1: Fermi energy shift (Ry) = 1.6408E-28 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 1.1360E-28 0.0000E+00
Pert. # 3: Fermi energy shift (Ry) = 3.1660E-28 0.0000E+00
iter # 4 total cpu time : 14.8 secs av.it.: 8.1
thresh= 4.675E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.890E-13
Pert. # 1: Fermi energy shift (Ry) = 8.4145E-29 0.0000E+00
Pert. # 2: Fermi energy shift (Ry) = 1.4852E-27 1.5306E-41
Pert. # 3: Fermi energy shift (Ry) = -1.5988E-28 0.0000E+00
iter # 5 total cpu time : 18.5 secs av.it.: 9.4
thresh= 6.237E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.094E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.327833 [THz] = -10.935322 [cm-1]
freq ( 2) = -0.327833 [THz] = -10.935322 [cm-1]
freq ( 3) = -0.327833 [THz] = -10.935322 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = -10.9 [cm-1] --> T_1u G_15 G_4- I
PHONON : 14.82s CPU 18.60s WALL
INITIALIZATION:
phq_setup : 0.08s CPU 0.09s WALL ( 1 calls)
phq_init : 1.06s CPU 1.34s WALL ( 1 calls)
phq_init : 1.06s CPU 1.34s WALL ( 1 calls)
set_drhoc : 0.54s CPU 0.63s WALL ( 3 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
init_us_1 : 0.26s CPU 0.37s WALL ( 1 calls)
newd : 0.03s CPU 0.04s WALL ( 1 calls)
dvanqq : 0.18s CPU 0.25s WALL ( 1 calls)
drho : 0.11s CPU 0.14s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.39s CPU 0.52s WALL ( 1 calls)
phqscf : 12.73s CPU 15.91s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 12.73s CPU 15.91s WALL ( 1 calls)
solve_linter : 12.71s CPU 15.89s WALL ( 1 calls)
drhodv : 0.01s CPU 0.02s WALL ( 1 calls)
dynmat0 : 0.39s CPU 0.52s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.38s CPU 0.49s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.02s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 12.73s CPU 15.91s WALL ( 1 calls)
solve_linter : 12.71s CPU 15.89s WALL ( 1 calls)
solve_linter : 12.71s CPU 15.89s WALL ( 1 calls)
dvqpsi_us : 0.04s CPU 0.06s WALL ( 30 calls)
ortho : 0.02s CPU 0.04s WALL ( 150 calls)
cgsolve : 1.16s CPU 1.60s WALL ( 150 calls)
incdrhoscf : 0.07s CPU 0.10s WALL ( 150 calls)
addusddens : 0.30s CPU 0.36s WALL ( 6 calls)
vpsifft : 0.08s CPU 0.08s WALL ( 120 calls)
dv_of_drho : 0.23s CPU 0.30s WALL ( 15 calls)
mix_pot : 0.02s CPU 0.05s WALL ( 5 calls)
ef_shift : 0.02s CPU 0.03s WALL ( 6 calls)
localdos : 0.04s CPU 0.04s WALL ( 1 calls)
psymdvscf : 3.48s CPU 3.59s WALL ( 5 calls)
newdq : 0.45s CPU 0.58s WALL ( 5 calls)
adddvscf : 0.01s CPU 0.01s WALL ( 120 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 1 calls)
dvqpsi_us : 0.04s CPU 0.06s WALL ( 30 calls)
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 30 calls)
cgsolve : 1.16s CPU 1.60s WALL ( 150 calls)
ch_psi : 1.12s CPU 1.53s WALL ( 1623 calls)
ch_psi : 1.12s CPU 1.53s WALL ( 1623 calls)
h_psi : 0.92s CPU 1.31s WALL ( 1623 calls)
last : 0.14s CPU 0.17s WALL ( 1623 calls)
h_psi : 0.92s CPU 1.31s WALL ( 1623 calls)
add_vuspsi : 0.03s CPU 0.04s WALL ( 1623 calls)
incdrhoscf : 0.07s CPU 0.10s WALL ( 150 calls)
addusdbec : 0.01s CPU 0.01s WALL ( 180 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 1 calls)
General routines
calbec : 0.13s CPU 0.24s WALL ( 3806 calls)
fft : 0.36s CPU 0.54s WALL ( 340 calls)
ffts : 0.01s CPU 0.01s WALL ( 128 calls)
fftw : 0.86s CPU 1.20s WALL ( 19307 calls)
davcio : 0.02s CPU 0.03s WALL ( 657 calls)
write_rec : 0.01s CPU 0.02s WALL ( 6 calls)
PHONON : 14.82s CPU 18.60s WALL
This run was terminated on: 13:44: 9 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
