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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:31:57
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_nc_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
negative rho (up, down): 2.112E-10 5.358E-06
Calculation of q = 0.0000000 0.0000000 0.0000000
Fixed quantization axis for GGA: 0.000000 0.000000 1.000000
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)
Noncollinear calculation without spin-orbit
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) = ( 0.00000 0.00000 -0.11697 )
2 O 15.9994 tau( 2) = ( 0.00000 0.00000 0.11697 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
16 Sym.Ops. (no 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= 1
cart. coord. in units 2pi/alat
k( 1) = ( 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 : 9.60s CPU 9.90s WALL
Electric Fields Calculation
iter # 1 total cpu time : 16.0 secs av.it.: 4.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-07
iter # 2 total cpu time : 20.2 secs av.it.: 8.7
thresh= 3.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.993E-08
iter # 3 total cpu time : 24.9 secs av.it.: 8.3
thresh= 1.730E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.975E-08
iter # 4 total cpu time : 28.8 secs av.it.: 6.7
thresh= 2.996E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.713E-10
iter # 5 total cpu time : 33.3 secs av.it.: 9.3
thresh= 2.171E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.247E-11
iter # 6 total cpu time : 37.9 secs av.it.: 9.0
thresh= 4.741E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.642E-12
iter # 7 total cpu time : 42.3 secs av.it.: 8.7
thresh= 1.281E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.078E-13
iter # 8 total cpu time : 46.6 secs av.it.: 8.7
thresh= 4.558E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-14
iter # 9 total cpu time : 51.0 secs av.it.: 8.7
thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.241E-15
iter # 10 total cpu time : 55.0 secs av.it.: 8.7
thresh= 7.240E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.875E-16
End of electric fields calculation
Dielectric constant in cartesian axis
( 1.113981382 0.000000000 0.000000000 )
( 0.000000000 1.113981382 0.000000000 )
( 0.000000000 0.000000000 1.206917474 )
Polarizability (a.u.)^3 Polarizability (A^3)
8.74 0.00 0.00 1.2949 0.0000 0.0000
0.00 8.74 0.00 0.0000 1.2949 0.0000
0.00 0.00 15.40 0.0000 0.0000 2.2826
Effective charges (d Force / dE) in cartesian axis
atom 1 O
Ex ( -0.01153 0.00000 0.00000 )
Ey ( 0.00000 -0.01153 0.00000 )
Ez ( 0.00000 0.00000 0.07596 )
atom 2 O
Ex ( -0.01153 0.00000 0.00000 )
Ey ( 0.00000 -0.01153 0.00000 )
Ez ( 0.00000 0.00000 0.07596 )
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 59.4 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.187E-08
iter # 2 total cpu time : 61.0 secs av.it.: 11.0
thresh= 2.487E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.819E-08
iter # 3 total cpu time : 62.5 secs av.it.: 8.0
thresh= 2.412E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.851E-08
iter # 4 total cpu time : 64.1 secs av.it.: 8.0
thresh= 1.688E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.093E-10
iter # 5 total cpu time : 65.6 secs av.it.: 9.0
thresh= 1.759E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.456E-11
iter # 6 total cpu time : 67.1 secs av.it.: 8.0
thresh= 7.386E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-12
iter # 7 total cpu time : 68.6 secs av.it.: 8.0
thresh= 1.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.756E-14
iter # 8 total cpu time : 70.1 secs av.it.: 8.0
thresh= 1.938E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.151E-15
iter # 9 total cpu time : 71.5 secs av.it.: 8.0
thresh= 4.638E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.149E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 72.8 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.187E-08
iter # 2 total cpu time : 74.4 secs av.it.: 11.0
thresh= 2.487E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.819E-08
iter # 3 total cpu time : 75.8 secs av.it.: 8.0
thresh= 2.412E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.851E-08
iter # 4 total cpu time : 77.3 secs av.it.: 8.0
thresh= 1.688E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.093E-10
iter # 5 total cpu time : 78.8 secs av.it.: 9.0
thresh= 1.759E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.456E-11
iter # 6 total cpu time : 80.3 secs av.it.: 8.0
thresh= 7.386E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-12
iter # 7 total cpu time : 81.8 secs av.it.: 8.0
thresh= 1.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.756E-14
iter # 8 total cpu time : 83.2 secs av.it.: 8.0
thresh= 1.938E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.151E-15
iter # 9 total cpu time : 84.6 secs av.it.: 8.0
thresh= 4.638E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.149E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 86.0 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.855E-08
iter # 2 total cpu time : 87.6 secs av.it.: 11.0
thresh= 2.803E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.653E-07
iter # 3 total cpu time : 89.2 secs av.it.: 10.0
thresh= 4.066E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.686E-08
iter # 4 total cpu time : 90.8 secs av.it.: 10.0
thresh= 1.299E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.744E-10
iter # 5 total cpu time : 92.4 secs av.it.: 10.0
thresh= 1.935E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.720E-11
iter # 6 total cpu time : 94.0 secs av.it.: 11.0
thresh= 5.216E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.837E-13
iter # 7 total cpu time : 95.6 secs av.it.: 10.0
thresh= 8.268E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.858E-13
iter # 8 total cpu time : 97.1 secs av.it.: 10.0
thresh= 4.311E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.651E-15
iter # 9 total cpu time : 98.6 secs av.it.: 10.0
thresh= 5.149E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.522E-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
( 1.113981382 0.000000000 0.000000000 )
( 0.000000000 1.113981382 0.000000000 )
( 0.000000000 0.000000000 1.206917474 )
Polarizability (a.u.)^3 Polarizability (A^3)
8.74 0.00 0.00 1.2949 0.0000 0.0000
0.00 8.74 0.00 0.0000 1.2949 0.0000
0.00 0.00 15.40 0.0000 0.0000 2.2826
Effective charges (d Force / dE) in cartesian axis
atom 1 O
Ex ( -0.01153 0.00000 0.00000 )
Ey ( 0.00000 -0.01153 0.00000 )
Ez ( 0.00000 0.00000 0.07596 )
atom 2 O
Ex ( -0.01153 0.00000 0.00000 )
Ey ( 0.00000 -0.01153 0.00000 )
Ez ( 0.00000 0.00000 0.07596 )
Effective charges (d P / du) in cartesian axis
atom 1 O
Px ( -0.01214 0.00000 0.00000 )
Py ( -0.00000 -0.01214 -0.00000 )
Pz ( -0.00000 -0.00000 0.07947 )
atom 2 O
Px ( -0.01214 -0.00000 0.00000 )
Py ( 0.00000 -0.01214 0.00000 )
Pz ( -0.00000 0.00000 0.07947 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -4.443006 [THz] = -148.202715 [cm-1]
freq ( 2) = -4.443006 [THz] = -148.202715 [cm-1]
freq ( 3) = -3.421031 [THz] = -114.113313 [cm-1]
freq ( 4) = -3.421031 [THz] = -114.113313 [cm-1]
freq ( 5) = 1.471493 [THz] = 49.083715 [cm-1]
freq ( 6) = 46.754067 [THz] = 1559.547800 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group:
freq ( 1 - 1) = -148.2 [cm-1] --> ?
freq ( 2 - 2) = -148.2 [cm-1] --> ?
freq ( 3 - 3) = -114.1 [cm-1] --> ?
freq ( 4 - 4) = -114.1 [cm-1] --> ?
freq ( 5 - 5) = 49.1 [cm-1] --> ?
freq ( 6 - 6) = 1559.5 [cm-1] --> A_1g X_1 M_1 R
PHONON : 1m28.96s CPU 1m38.82s WALL
INITIALIZATION:
phq_setup : 1.73s CPU 1.75s WALL ( 1 calls)
phq_init : 6.85s CPU 7.01s WALL ( 1 calls)
phq_init : 6.85s CPU 7.01s WALL ( 1 calls)
init_vloc : 0.05s CPU 0.05s WALL ( 1 calls)
init_us_1 : 0.16s CPU 0.23s WALL ( 1 calls)
newd : 0.12s CPU 0.14s WALL ( 1 calls)
dvanqq : 3.39s CPU 3.46s WALL ( 1 calls)
drho : 1.76s CPU 1.84s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 39.99s CPU 45.16s WALL ( 1 calls)
dielec : 0.00s CPU 0.01s WALL ( 1 calls)
zstar_eu : 2.84s CPU 3.14s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.13s CPU 0.14s WALL ( 1 calls)
phqscf : 36.51s CPU 40.59s WALL ( 1 calls)
dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 36.51s CPU 40.59s WALL ( 1 calls)
solve_linter : 36.20s CPU 40.25s WALL ( 3 calls)
drhodv : 0.04s CPU 0.05s WALL ( 3 calls)
add_zstar_ue : 0.01s CPU 0.01s WALL ( 3 calls)
add_zstar_us : 0.25s CPU 0.26s WALL ( 3 calls)
dynmat0 : 0.13s CPU 0.14s WALL ( 1 calls)
dynmat_us : 0.10s CPU 0.11s WALL ( 1 calls)
d2ionq : 0.03s CPU 0.03s WALL ( 1 calls)
dynmat_us : 0.10s CPU 0.11s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 36.51s CPU 40.59s WALL ( 1 calls)
solve_linter : 36.20s CPU 40.25s WALL ( 3 calls)
solve_linter : 36.20s CPU 40.25s WALL ( 3 calls)
dvqpsi_us : 0.32s CPU 0.33s WALL ( 9 calls)
ortho : 0.40s CPU 0.40s WALL ( 60 calls)
cgsolve : 30.16s CPU 31.70s WALL ( 60 calls)
incdrhoscf : 2.68s CPU 2.88s WALL ( 60 calls)
addusddens : 6.52s CPU 6.78s WALL ( 33 calls)
vpsifft : 0.83s CPU 0.87s WALL ( 24 calls)
dv_of_drho : 18.80s CPU 21.56s WALL ( 60 calls)
mix_pot : 2.21s CPU 5.18s WALL ( 37 calls)
newdq : 8.61s CPU 9.09s WALL ( 37 calls)
adddvscf : 0.08s CPU 0.09s WALL ( 51 calls)
drhodvus : 0.04s CPU 0.09s WALL ( 3 calls)
dvqpsi_us : 0.32s CPU 0.33s WALL ( 9 calls)
dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 9 calls)
cgsolve : 30.16s CPU 31.70s WALL ( 60 calls)
ch_psi : 29.38s CPU 30.85s WALL ( 722 calls)
ch_psi : 29.38s CPU 30.85s WALL ( 722 calls)
h_psi : 24.29s CPU 25.62s WALL ( 722 calls)
last : 3.95s CPU 4.09s WALL ( 722 calls)
h_psi : 24.29s CPU 25.62s WALL ( 722 calls)
add_vuspsi : 0.87s CPU 0.95s WALL ( 722 calls)
incdrhoscf : 2.68s CPU 2.88s WALL ( 60 calls)
drhodvus : 0.04s CPU 0.09s WALL ( 3 calls)
General routines
calbec : 2.87s CPU 2.97s WALL ( 1814 calls)
fft : 12.32s CPU 13.58s WALL ( 2655 calls)
ffts : 0.48s CPU 0.54s WALL ( 529 calls)
fftw : 20.58s CPU 21.74s WALL ( 32472 calls)
davcio : 0.16s CPU 2.56s WALL ( 644 calls)
write_rec : 0.07s CPU 0.45s WALL ( 40 calls)
PHONON : 1m28.96s CPU 1m38.83s WALL
This run was terminated on: 16:33:36 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
