mirror of https://gitlab.com/QEF/q-e.git
276 lines
12 KiB
Plaintext
276 lines
12 KiB
Plaintext
|
|
Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:40:25
|
|
|
|
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/gold.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 PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized
|
|
|
|
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
|
|
|
|
|
|
Calculation of q = 0.0000000 0.0000000 0.0000000
|
|
|
|
phonons of Au at Gamma
|
|
|
|
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
|
|
kinetic-energy cut-off = 35.0000 Ry
|
|
charge density cut-off = 300.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
Non magnetic calculation with spin-orbit
|
|
|
|
celldm(1)= 7.66600 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 Au 196.9666 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 = 446.5799 ( 2462 G-vectors) FFT grid: ( 30, 30, 30)
|
|
G cutoff = 208.4039 ( 787 G-vectors) smooth grid: ( 24, 24, 24)
|
|
|
|
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
|
|
|
|
PseudoPot. # 1 for Au read from file:
|
|
./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
|
|
|
|
|
|
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 : 3.52s CPU 3.86s WALL
|
|
|
|
|
|
|
|
Representation # 1 modes # 1 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
Pert. # 1: Fermi energy shift (Ry) = -5.1699E-26 0.0000E+00
|
|
Pert. # 2: Fermi energy shift (Ry) = -1.5510E-25 -6.2693E-38
|
|
Pert. # 3: Fermi energy shift (Ry) = 2.2834E-25 0.0000E+00
|
|
|
|
iter # 1 total cpu time : 7.1 secs av.it.: 5.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.380E-07
|
|
|
|
Pert. # 1: Fermi energy shift (Ry) = 5.1699E-26 9.7958E-40
|
|
Pert. # 2: Fermi energy shift (Ry) = 1.2925E-26 3.6734E-39
|
|
Pert. # 3: Fermi energy shift (Ry) = -1.2817E-25 9.7958E-40
|
|
|
|
iter # 2 total cpu time : 10.6 secs av.it.: 10.2
|
|
thresh= 9.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.123E-09
|
|
|
|
Pert. # 1: Fermi energy shift (Ry) = 7.5394E-26 -1.2245E-40
|
|
Pert. # 2: Fermi energy shift (Ry) = -1.1713E-25 3.3673E-40
|
|
Pert. # 3: Fermi energy shift (Ry) = 7.0278E-26 -6.1224E-41
|
|
|
|
iter # 3 total cpu time : 14.4 secs av.it.: 9.9
|
|
thresh= 6.421E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-10
|
|
|
|
Pert. # 1: Fermi energy shift (Ry) = 1.9387E-26 6.1224E-41
|
|
Pert. # 2: Fermi energy shift (Ry) = -6.2469E-26 0.0000E+00
|
|
Pert. # 3: Fermi energy shift (Ry) = 1.0582E-25 1.5306E-41
|
|
|
|
iter # 4 total cpu time : 18.2 secs av.it.: 10.5
|
|
thresh= 1.086E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.881E-13
|
|
|
|
Pert. # 1: Fermi energy shift (Ry) = 6.0315E-26 0.0000E+00
|
|
Pert. # 2: Fermi energy shift (Ry) = -2.3695E-26 3.0612E-41
|
|
Pert. # 3: Fermi energy shift (Ry) = -1.6156E-26 -1.5306E-41
|
|
|
|
iter # 5 total cpu time : 21.6 secs av.it.: 9.1
|
|
thresh= 7.669E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.387E-16
|
|
|
|
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) = -0.181272 [THz] = -6.046597 [cm-1]
|
|
freq ( 2) = -0.181272 [THz] = -6.046597 [cm-1]
|
|
freq ( 3) = -0.181272 [THz] = -6.046597 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, O_h (m-3m) point group:
|
|
|
|
freq ( 1 - 3) = -6.0 [cm-1] --> T_1u G_15 G_4- I
|
|
|
|
PHONON : 19.19s CPU 21.72s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
phq_init : 1.81s CPU 1.92s WALL ( 1 calls)
|
|
|
|
phq_init : 1.81s CPU 1.92s WALL ( 1 calls)
|
|
set_drhoc : 0.20s CPU 0.22s WALL ( 3 calls)
|
|
init_vloc : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.35s CPU 0.46s WALL ( 1 calls)
|
|
newd : 0.11s CPU 0.12s WALL ( 1 calls)
|
|
dvanqq : 0.24s CPU 0.26s WALL ( 1 calls)
|
|
drho : 1.09s CPU 1.17s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.32s CPU 0.32s WALL ( 1 calls)
|
|
phqscf : 15.67s CPU 17.85s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
phqscf : 15.67s CPU 17.85s WALL ( 1 calls)
|
|
solve_linter : 15.58s CPU 17.75s WALL ( 1 calls)
|
|
drhodv : 0.08s CPU 0.10s WALL ( 1 calls)
|
|
|
|
dynmat0 : 0.32s CPU 0.32s WALL ( 1 calls)
|
|
dynmat_us : 0.16s CPU 0.17s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.16s CPU 0.17s WALL ( 1 calls)
|
|
addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
phqscf : 15.67s CPU 17.85s WALL ( 1 calls)
|
|
solve_linter : 15.58s CPU 17.75s WALL ( 1 calls)
|
|
|
|
solve_linter : 15.58s CPU 17.75s WALL ( 1 calls)
|
|
dvqpsi_us : 0.64s CPU 0.70s WALL ( 30 calls)
|
|
ortho : 0.28s CPU 0.32s WALL ( 150 calls)
|
|
cgsolve : 7.99s CPU 9.24s WALL ( 150 calls)
|
|
incdrhoscf : 0.58s CPU 0.69s WALL ( 150 calls)
|
|
addusddens : 0.33s CPU 0.37s WALL ( 6 calls)
|
|
vpsifft : 0.40s CPU 0.48s WALL ( 120 calls)
|
|
dv_of_drho : 0.02s CPU 0.02s WALL ( 15 calls)
|
|
mix_pot : 0.02s CPU 0.01s WALL ( 5 calls)
|
|
ef_shift : 0.01s CPU 0.02s WALL ( 6 calls)
|
|
localdos : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
psymdvscf : 0.85s CPU 0.90s WALL ( 5 calls)
|
|
newdq : 0.58s CPU 0.68s WALL ( 5 calls)
|
|
adddvscf : 0.11s CPU 0.13s WALL ( 120 calls)
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
dvqpsi_us : 0.64s CPU 0.70s WALL ( 30 calls)
|
|
dvqpsi_us_on : 0.48s CPU 0.50s WALL ( 30 calls)
|
|
|
|
cgsolve : 7.99s CPU 9.24s WALL ( 150 calls)
|
|
ch_psi : 7.81s CPU 9.00s WALL ( 1733 calls)
|
|
|
|
ch_psi : 7.81s CPU 9.00s WALL ( 1733 calls)
|
|
h_psi : 5.87s CPU 6.77s WALL ( 1733 calls)
|
|
last : 1.39s CPU 1.61s WALL ( 1733 calls)
|
|
|
|
h_psi : 5.87s CPU 6.77s WALL ( 1733 calls)
|
|
add_vuspsi : 0.50s CPU 0.55s WALL ( 1733 calls)
|
|
|
|
incdrhoscf : 0.58s CPU 0.69s WALL ( 150 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
General routines
|
|
calbec : 1.14s CPU 1.35s WALL ( 4026 calls)
|
|
fft : 0.11s CPU 0.17s WALL ( 185 calls)
|
|
ffts : 0.04s CPU 0.03s WALL ( 306 calls)
|
|
fftw : 5.23s CPU 6.22s WALL ( 81808 calls)
|
|
davcio : 0.04s CPU 0.03s WALL ( 657 calls)
|
|
write_rec : 0.02s CPU 0.02s WALL ( 6 calls)
|
|
|
|
|
|
PHONON : 19.19s CPU 21.72s WALL
|
|
|
|
|
|
This run was terminated on: 16:40:47 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|