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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:29:24
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/o2_mol.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 PBE PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 996 358 88 47260 10162 1259
Max 997 359 90 47265 10165 1262
Sum 3985 1433 357 189047 40651 5041
Generating pointlists ...
new r_m : 0.0965 (alat units) 0.9650 (a.u.) for type 1
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of O2 at Gamma
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 45.0000 Ry
charge density cut-off = 500.0000 Ry
convergence threshold = 1.0E-15
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
celldm(1)= 10.00000 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 O 15.9994 tau( 1) = ( -0.11697 0.00000 0.00000 )
2 O 15.9994 tau( 2) = ( 0.11697 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 1266.5148 ( 47262 G-vectors) FFT grid: ( 72, 72, 72)
G cutoff = 455.9453 ( 10165 G-vectors) smooth grid: ( 45, 45, 45)
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
PseudoPot. # 1 for O read from file:
./O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 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, D_4h(4/mmm) point group:
k=gamma and q=gamma tricks are used
Electric field:
Dielectric constant and polarizability
Born effective charges in two ways
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes -A To be done
Representation 2 1 modes -A To be done
Representation 3 1 modes -A To be done
Representation 4 1 modes - Calculated using symmetry
Representation 5 1 modes - Calculated using symmetry
Representation 6 1 modes - Calculated using symmetry
Alpha used in Ewald sum = 2.8000
PHONON : 7.42s CPU 11.98s WALL
Electric Fields Calculation
iter # 1 total cpu time : 17.7 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-06
iter # 2 total cpu time : 21.6 secs av.it.: 8.0
thresh= 1.053E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.378E-07
iter # 3 total cpu time : 25.3 secs av.it.: 7.7
thresh= 4.877E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.169E-07
iter # 4 total cpu time : 28.7 secs av.it.: 6.0
thresh= 8.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.672E-09
iter # 5 total cpu time : 32.7 secs av.it.: 8.0
thresh= 6.060E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.726E-10
iter # 6 total cpu time : 36.2 secs av.it.: 8.5
thresh= 1.314E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-11
iter # 7 total cpu time : 40.1 secs av.it.: 7.7
thresh= 3.524E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-12
iter # 8 total cpu time : 44.7 secs av.it.: 8.0
thresh= 1.277E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.031E-14
iter # 9 total cpu time : 48.4 secs av.it.: 8.0
thresh= 2.834E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.585E-14
iter # 10 total cpu time : 52.1 secs av.it.: 7.5
thresh= 2.141E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-15
iter # 11 total cpu time : 55.9 secs av.it.: 8.3
thresh= 5.245E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.893E-17
End of electric fields calculation
Dielectric constant in cartesian axis
( 1.206786032 0.000000000 0.000000000 )
( 0.000000000 1.114029570 0.000000000 )
( 0.000000000 0.000000000 1.114029570 )
Polarizability (a.u.)^3 Polarizability (A^3)
15.39 0.00 0.00 2.2812 0.0000 0.0000
0.00 8.74 0.00 0.0000 1.2954 0.0000
0.00 0.00 8.74 0.0000 0.0000 1.2954
Effective charges (d Force / dE) in cartesian axis
atom 1 O
Ex ( 0.08101 0.00000 0.00000 )
Ey ( 0.00000 -0.00984 0.00000 )
Ez ( 0.00000 0.00000 -0.00984 )
atom 2 O
Ex ( 0.08101 0.00000 0.00000 )
Ey ( 0.00000 -0.00984 0.00000 )
Ez ( 0.00000 0.00000 -0.00984 )
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 61.3 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.282E-07
iter # 2 total cpu time : 62.7 secs av.it.: 10.5
thresh= 7.926E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-06
iter # 3 total cpu time : 64.3 secs av.it.: 9.5
thresh= 1.150E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.348E-07
iter # 4 total cpu time : 66.0 secs av.it.: 9.5
thresh= 3.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.000E-09
iter # 5 total cpu time : 67.3 secs av.it.: 9.5
thresh= 5.477E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.186E-10
iter # 6 total cpu time : 68.7 secs av.it.: 9.5
thresh= 1.479E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.512E-12
iter # 7 total cpu time : 70.2 secs av.it.: 9.0
thresh= 2.348E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.494E-12
iter # 8 total cpu time : 71.8 secs av.it.: 9.5
thresh= 1.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.106E-14
iter # 9 total cpu time : 73.0 secs av.it.: 9.5
thresh= 1.451E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.175E-15
iter # 10 total cpu time : 74.3 secs av.it.: 10.0
thresh= 3.427E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.309E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 75.8 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.948E-07
iter # 2 total cpu time : 77.2 secs av.it.: 10.0
thresh= 7.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.589E-07
iter # 3 total cpu time : 78.5 secs av.it.: 7.0
thresh= 6.775E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-07
iter # 4 total cpu time : 79.6 secs av.it.: 7.5
thresh= 4.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-09
iter # 5 total cpu time : 80.8 secs av.it.: 8.0
thresh= 4.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.244E-10
iter # 6 total cpu time : 82.1 secs av.it.: 6.5
thresh= 2.060E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-11
iter # 7 total cpu time : 84.1 secs av.it.: 7.5
thresh= 3.225E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.607E-13
iter # 8 total cpu time : 86.0 secs av.it.: 6.5
thresh= 5.106E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.757E-14
iter # 9 total cpu time : 87.7 secs av.it.: 7.0
thresh= 1.325E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.231E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 89.2 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.948E-07
iter # 2 total cpu time : 90.6 secs av.it.: 10.0
thresh= 7.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.589E-07
iter # 3 total cpu time : 91.8 secs av.it.: 7.0
thresh= 6.775E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-07
iter # 4 total cpu time : 93.0 secs av.it.: 7.5
thresh= 4.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-09
iter # 5 total cpu time : 94.3 secs av.it.: 8.0
thresh= 4.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.244E-10
iter # 6 total cpu time : 95.3 secs av.it.: 6.5
thresh= 2.060E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-11
iter # 7 total cpu time : 97.3 secs av.it.: 7.5
thresh= 3.225E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.607E-13
iter # 8 total cpu time : 98.7 secs av.it.: 6.5
thresh= 5.106E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.757E-14
iter # 9 total cpu time : 100.1 secs av.it.: 7.0
thresh= 1.325E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.231E-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
Dielectric constant in cartesian axis
( 1.206786032 0.000000000 0.000000000 )
( 0.000000000 1.114029570 0.000000000 )
( 0.000000000 0.000000000 1.114029570 )
Polarizability (a.u.)^3 Polarizability (A^3)
15.39 0.00 0.00 2.2812 0.0000 0.0000
0.00 8.74 0.00 0.0000 1.2954 0.0000
0.00 0.00 8.74 0.0000 0.0000 1.2954
Effective charges (d Force / dE) in cartesian axis
atom 1 O
Ex ( 0.08101 0.00000 0.00000 )
Ey ( 0.00000 -0.00984 0.00000 )
Ez ( 0.00000 0.00000 -0.00984 )
atom 2 O
Ex ( 0.08101 0.00000 0.00000 )
Ey ( 0.00000 -0.00984 0.00000 )
Ez ( 0.00000 0.00000 -0.00984 )
Effective charges (d P / du) in cartesian axis
atom 1 O
Px ( 0.08072 0.00000 -0.00000 )
Py ( -0.00000 -0.00983 -0.00000 )
Pz ( -0.00000 0.00000 -0.00983 )
atom 2 O
Px ( 0.08072 0.00000 0.00000 )
Py ( -0.00000 -0.00983 0.00000 )
Pz ( 0.00000 -0.00000 -0.00983 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -1.725955 [THz] = -57.571675 [cm-1]
freq ( 2) = -1.725955 [THz] = -57.571674 [cm-1]
freq ( 3) = -1.152812 [THz] = -38.453665 [cm-1]
freq ( 4) = -1.152812 [THz] = -38.453663 [cm-1]
freq ( 5) = 1.465794 [THz] = 48.893637 [cm-1]
freq ( 6) = 46.759529 [THz] = 1559.730002 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 1) = -57.6 [cm-1] --> ?
freq ( 2 - 2) = -57.6 [cm-1] --> ?
freq ( 3 - 3) = -38.5 [cm-1] --> ?
freq ( 4 - 4) = -38.5 [cm-1] --> ?
freq ( 5 - 5) = 48.9 [cm-1] --> ?
freq ( 6 - 6) = 1559.7 [cm-1] --> A_1g X_1 M_1 R
PHONON : 0m54.03s CPU 1m40.38s WALL
INITIALIZATION:
phq_setup : 1.54s CPU 2.51s WALL ( 1 calls)
phq_init : 4.84s CPU 7.57s WALL ( 1 calls)
phq_init : 4.84s CPU 7.57s WALL ( 1 calls)
init_vloc : 0.05s CPU 0.05s WALL ( 1 calls)
init_us_1 : 0.22s CPU 0.40s WALL ( 1 calls)
newd : 0.10s CPU 0.16s WALL ( 1 calls)
dvanqq : 1.94s CPU 2.83s WALL ( 1 calls)
drho : 1.02s CPU 1.85s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 22.37s CPU 43.93s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 2.41s CPU 3.97s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.14s CPU 0.30s WALL ( 1 calls)
phqscf : 21.81s CPU 40.47s WALL ( 1 calls)
dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 21.81s CPU 40.47s WALL ( 1 calls)
solve_linter : 21.56s CPU 39.96s WALL ( 3 calls)
drhodv : 0.04s CPU 0.11s WALL ( 3 calls)
add_zstar_ue : 0.00s CPU 0.00s WALL ( 3 calls)
add_zstar_us : 0.18s CPU 0.36s WALL ( 3 calls)
dynmat0 : 0.14s CPU 0.30s WALL ( 1 calls)
dynmat_us : 0.11s CPU 0.25s WALL ( 1 calls)
d2ionq : 0.03s CPU 0.06s WALL ( 1 calls)
dynmat_us : 0.11s CPU 0.25s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 21.81s CPU 40.47s WALL ( 1 calls)
solve_linter : 21.56s CPU 39.96s WALL ( 3 calls)
solve_linter : 21.56s CPU 39.96s WALL ( 3 calls)
dvqpsi_us : 0.25s CPU 0.44s WALL ( 18 calls)
ortho : 0.19s CPU 0.37s WALL ( 128 calls)
cgsolve : 14.65s CPU 29.07s WALL ( 128 calls)
incdrhoscf : 1.32s CPU 2.66s WALL ( 128 calls)
addusddens : 4.36s CPU 7.13s WALL ( 34 calls)
vpsifft : 0.43s CPU 1.02s WALL ( 50 calls)
dv_of_drho : 11.84s CPU 22.10s WALL ( 64 calls)
mix_pot : 1.21s CPU 3.78s WALL ( 39 calls)
newdq : 6.86s CPU 11.80s WALL ( 39 calls)
adddvscf : 0.05s CPU 0.06s WALL ( 110 calls)
drhodvus : 0.01s CPU 0.05s WALL ( 3 calls)
dvqpsi_us : 0.25s CPU 0.44s WALL ( 18 calls)
dvqpsi_us_on : 0.01s CPU 0.03s WALL ( 18 calls)
cgsolve : 14.65s CPU 29.07s WALL ( 128 calls)
ch_psi : 14.15s CPU 27.71s WALL ( 1324 calls)
ch_psi : 14.15s CPU 27.71s WALL ( 1324 calls)
h_psi : 11.97s CPU 23.61s WALL ( 1324 calls)
last : 1.79s CPU 3.58s WALL ( 1324 calls)
h_psi : 11.97s CPU 23.61s WALL ( 1324 calls)
add_vuspsi : 0.39s CPU 0.51s WALL ( 1324 calls)
incdrhoscf : 1.32s CPU 2.66s WALL ( 128 calls)
addusdbec : 0.10s CPU 0.21s WALL ( 140 calls)
drhodvus : 0.01s CPU 0.05s WALL ( 3 calls)
General routines
calbec : 1.96s CPU 4.80s WALL ( 3404 calls)
fft : 9.20s CPU 22.37s WALL ( 1899 calls)
ffts : 0.43s CPU 1.11s WALL ( 306 calls)
fftw : 12.01s CPU 24.88s WALL ( 16368 calls)
davcio : 0.18s CPU 1.25s WALL ( 1076 calls)
write_rec : 0.07s CPU 0.38s WALL ( 42 calls)
PHONON : 0m54.03s CPU 1m40.38s WALL
This run was terminated on: 16:31: 4 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
