mirror of https://gitlab.com/QEF/q-e.git
270 lines
11 KiB
Plaintext
270 lines
11 KiB
Plaintext
|
|
Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:56:38
|
|
|
|
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/ch4.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
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 2692 894 218 148229 28525 3560
|
|
Max 2693 895 219 148230 28526 3563
|
|
Sum 5385 1789 437 296459 57051 7123
|
|
|
|
|
|
negative rho (up, down): 3.527E-05 0.000E+00
|
|
1 / 1 q-points for this run, from 1 to 1:
|
|
N xq(1) xq(2) xq(3)
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
Calculation of q = 0.0000000 0.0000000 0.0000000
|
|
|
|
Restart in Phonon calculation
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 15.0000 a.u.
|
|
unit-cell volume = 3375.0000 (a.u.)^3
|
|
number of atoms/cell = 5
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 25.0000 Ry
|
|
charge density cut-off = 300.0000 Ry
|
|
convergence threshold = 4.0E-17
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 15.00000 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) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( 0.0000 1.0000 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 1.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.0000 0.0000 )
|
|
b(2) = ( 0.0000 1.0000 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 )
|
|
2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 )
|
|
3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 )
|
|
4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 )
|
|
5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
25 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 1709.7950 ( 148230 G-vectors) FFT grid: ( 90, 90, 90)
|
|
G cutoff = 569.9317 ( 28525 G-vectors) smooth grid: ( 48, 48, 48)
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
PseudoPot. # 1 for H read from file:
|
|
/home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF
|
|
MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a
|
|
Pseudo is Projector augmented-wave, Zval = 1.0
|
|
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 929 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
/home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF
|
|
MD5 check sum: 414e6e825ae75add557e798061b49a04
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
|
|
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1073 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, T_d (-43m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 P_1 Not done in this run
|
|
|
|
Representation 2 2 modes -E G_12 P_3 To be done
|
|
|
|
Representation 3 3 modes -T_1 G_25 P_5 Not done in this run
|
|
|
|
Representation 4 3 modes -T_2 G_15 P_4 Not done in this run
|
|
|
|
Representation 5 3 modes -T_2 G_15 P_4 Not done in this run
|
|
|
|
Representation 6 3 modes -T_2 G_15 P_4 Not done in this run
|
|
|
|
Compute atoms: 1, 2, 3, 4,
|
|
|
|
|
|
PHONON : 9.70s CPU 9.79s WALL
|
|
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 2 total cpu time : 12.5 secs av.it.: 10.0
|
|
thresh= 1.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11
|
|
|
|
iter # 3 total cpu time : 15.1 secs av.it.: 10.0
|
|
thresh= 3.953E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.300E-13
|
|
|
|
iter # 4 total cpu time : 17.7 secs av.it.: 10.0
|
|
thresh= 3.606E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.271E-16
|
|
|
|
iter # 5 total cpu time : 20.3 secs av.it.: 10.0
|
|
thresh= 2.876E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.971E-17
|
|
|
|
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) = -0.000001 [THz] = -0.000029 [cm-1]
|
|
freq ( 2) = -0.000001 [THz] = -0.000024 [cm-1]
|
|
freq ( 3) = -0.000001 [THz] = -0.000020 [cm-1]
|
|
freq ( 4) = -0.000001 [THz] = -0.000018 [cm-1]
|
|
freq ( 5) = -0.000000 [THz] = -0.000016 [cm-1]
|
|
freq ( 6) = -0.000000 [THz] = -0.000010 [cm-1]
|
|
freq ( 7) = -0.000000 [THz] = -0.000006 [cm-1]
|
|
freq ( 8) = -0.000000 [THz] = -0.000000 [cm-1]
|
|
freq ( 9) = 0.000000 [THz] = 0.000010 [cm-1]
|
|
freq ( 10) = 0.000000 [THz] = 0.000014 [cm-1]
|
|
freq ( 11) = 0.000000 [THz] = 0.000016 [cm-1]
|
|
freq ( 12) = 0.000001 [THz] = 0.000022 [cm-1]
|
|
freq ( 13) = 0.000001 [THz] = 0.000023 [cm-1]
|
|
freq ( 14) = 43.568837 [THz] = 1453.299978 [cm-1]
|
|
freq ( 15) = 43.568837 [THz] = 1453.299978 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, T_d (-43m) point group:
|
|
|
|
freq ( 14 - 15) = 1453.3 [cm-1] --> E G_12 P_3 R
|
|
|
|
PHONON : 20.48s CPU 20.85s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
phq_init : 8.47s CPU 8.54s WALL ( 1 calls)
|
|
|
|
phq_init : 8.47s CPU 8.54s WALL ( 1 calls)
|
|
set_drhoc : 2.32s CPU 2.32s WALL ( 1 calls)
|
|
init_vloc : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
init_us_1 : 0.36s CPU 0.36s WALL ( 1 calls)
|
|
newd : 0.17s CPU 0.17s WALL ( 1 calls)
|
|
drho : 1.76s CPU 1.82s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
phqscf : 10.79s CPU 11.05s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 10.79s CPU 11.05s WALL ( 1 calls)
|
|
solve_linter : 10.74s CPU 11.00s WALL ( 1 calls)
|
|
drhodv : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
|
|
|
|
|
|
phqscf : 10.79s CPU 11.05s WALL ( 1 calls)
|
|
solve_linter : 10.74s CPU 11.00s WALL ( 1 calls)
|
|
|
|
solve_linter : 10.74s CPU 11.00s WALL ( 1 calls)
|
|
ortho : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
cgsolve : 0.76s CPU 0.77s WALL ( 8 calls)
|
|
incdrhoscf : 0.04s CPU 0.05s WALL ( 8 calls)
|
|
addusddens : 2.22s CPU 2.25s WALL ( 10 calls)
|
|
vpsifft : 0.04s CPU 0.04s WALL ( 8 calls)
|
|
dv_of_drho : 0.36s CPU 0.37s WALL ( 8 calls)
|
|
mix_pot : 0.13s CPU 0.24s WALL ( 4 calls)
|
|
psymdvscf : 6.59s CPU 6.61s WALL ( 4 calls)
|
|
newdq : 1.00s CPU 1.00s WALL ( 4 calls)
|
|
adddvscf : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
drhodvus : 0.02s CPU 0.05s WALL ( 1 calls)
|
|
|
|
|
|
cgsolve : 0.76s CPU 0.77s WALL ( 8 calls)
|
|
ch_psi : 0.75s CPU 0.75s WALL ( 90 calls)
|
|
|
|
ch_psi : 0.75s CPU 0.75s WALL ( 90 calls)
|
|
h_psi : 0.62s CPU 0.62s WALL ( 90 calls)
|
|
last : 0.09s CPU 0.09s WALL ( 90 calls)
|
|
|
|
h_psi : 0.62s CPU 0.62s WALL ( 90 calls)
|
|
add_vuspsi : 0.04s CPU 0.03s WALL ( 90 calls)
|
|
|
|
incdrhoscf : 0.04s CPU 0.05s WALL ( 8 calls)
|
|
addusdbec : 0.00s CPU 0.01s WALL ( 23 calls)
|
|
|
|
drhodvus : 0.02s CPU 0.05s WALL ( 1 calls)
|
|
|
|
General routines
|
|
calbec : 0.09s CPU 0.09s WALL ( 223 calls)
|
|
fft : 1.45s CPU 1.53s WALL ( 134 calls)
|
|
ffts : 0.08s CPU 0.07s WALL ( 64 calls)
|
|
fftw : 0.46s CPU 0.47s WALL ( 850 calls)
|
|
davcio : 0.03s CPU 0.17s WALL ( 90 calls)
|
|
write_rec : 0.02s CPU 0.06s WALL ( 5 calls)
|
|
|
|
|
|
PHONON : 20.48s CPU 20.85s WALL
|
|
|
|
|
|
This run was terminated on: 14:56:58 7Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|