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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:28
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/carbon.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 115 40 15 1641 351 82
Max 117 41 16 1642 354 83
Sum 463 163 61 6567 1411 331
Check: negative/imaginary core charge= -0.000005 0.000000
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of C at Gamma
bravais-lattice index = 2
lattice parameter (alat) = 6.6800 a.u.
unit-cell volume = 74.5194 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 27.0000 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)
celldm(1)= 6.68000 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 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 339.0896 ( 1642 G-vectors) FFT grid: ( 32, 32, 32)
G cutoff = 122.0722 ( 354 G-vectors) smooth grid: ( 15, 15, 15)
number of k points= 10
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 C read from file:
./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, O_h (m-3m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes -T_2g G_25' G_5+ To be done
Representation 2 3 modes -T_1u G_15 G_4- To be done
Alpha used in Ewald sum = 2.8000
PHONON : 0.63s CPU 0.79s WALL
Electric Fields Calculation
iter # 1 total cpu time : 1.4 secs av.it.: 6.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-08
iter # 2 total cpu time : 1.8 secs av.it.: 11.4
thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.973E-10
iter # 3 total cpu time : 2.2 secs av.it.: 11.4
thresh= 1.404E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.268E-12
iter # 4 total cpu time : 2.7 secs av.it.: 11.5
thresh= 2.875E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.325E-14
iter # 5 total cpu time : 3.1 secs av.it.: 10.6
thresh= 1.525E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.761E-17
End of electric fields calculation
Dielectric constant in cartesian axis
( 5.783111494 -0.000000000 -0.000000000 )
( -0.000000000 5.783111494 0.000000000 )
( -0.000000000 0.000000000 5.783111494 )
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 0.09278 0.00000 0.00000 )
Ey ( 0.00000 0.09278 0.00000 )
Ez ( 0.00000 0.00000 0.09278 )
atom 2 C
Ex ( 0.09278 -0.00000 -0.00000 )
Ey ( -0.00000 0.09278 0.00000 )
Ez ( -0.00000 0.00000 0.09278 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 3.9 secs av.it.: 7.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.352E-07
iter # 2 total cpu time : 4.3 secs av.it.: 11.6
thresh= 4.849E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.973E-09
iter # 3 total cpu time : 4.9 secs av.it.: 11.4
thresh= 4.442E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.080E-10
iter # 4 total cpu time : 5.3 secs av.it.: 11.2
thresh= 1.442E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.915E-12
iter # 5 total cpu time : 5.8 secs av.it.: 10.5
thresh= 2.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 6.3 secs av.it.: 7.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.376E-07
iter # 2 total cpu time : 6.9 secs av.it.: 11.5
thresh= 3.710E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-09
iter # 3 total cpu time : 7.4 secs av.it.: 11.4
thresh= 4.077E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.496E-10
iter # 4 total cpu time : 8.1 secs av.it.: 11.1
thresh= 1.580E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.950E-12
iter # 5 total cpu time : 8.7 secs av.it.: 10.6
thresh= 2.439E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.790E-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
( 5.783111494 -0.000000000 -0.000000000 )
( -0.000000000 5.783111494 0.000000000 )
( -0.000000000 0.000000000 5.783111494 )
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 0.09278 0.00000 0.00000 )
Ey ( 0.00000 0.09278 0.00000 )
Ez ( 0.00000 0.00000 0.09278 )
atom 2 C
Ex ( 0.09278 -0.00000 -0.00000 )
Ey ( -0.00000 0.09278 0.00000 )
Ez ( -0.00000 0.00000 0.09278 )
Effective charges (d P / du) in cartesian axis
atom 1 C
Px ( 0.09274 0.00000 -0.00000 )
Py ( 0.00000 0.09274 0.00000 )
Pz ( -0.00000 -0.00000 0.09274 )
atom 2 C
Px ( 0.09274 0.00000 0.00000 )
Py ( 0.00000 0.09274 -0.00000 )
Pz ( 0.00000 -0.00000 0.09274 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.142712 [THz] = 4.760366 [cm-1]
freq ( 2) = 0.142712 [THz] = 4.760366 [cm-1]
freq ( 3) = 0.142712 [THz] = 4.760366 [cm-1]
freq ( 4) = 39.216107 [THz] = 1308.108514 [cm-1]
freq ( 5) = 39.216107 [THz] = 1308.108514 [cm-1]
freq ( 6) = 39.216107 [THz] = 1308.108514 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1 - 3) = 4.8 [cm-1] --> T_1u G_15 G_4- I
freq ( 4 - 6) = 1308.1 [cm-1] --> T_2g G_25' G_5+ R
PHONON : 6.64s CPU 8.76s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.01s WALL ( 1 calls)
phq_init : 0.24s CPU 0.30s WALL ( 1 calls)
phq_init : 0.24s CPU 0.30s WALL ( 1 calls)
set_drhoc : 0.12s CPU 0.13s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.06s CPU 0.10s WALL ( 1 calls)
newd : 0.00s CPU 0.00s WALL ( 1 calls)
dvanqq : 0.02s CPU 0.03s WALL ( 1 calls)
drho : 0.03s CPU 0.03s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 1.73s CPU 2.27s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 0.27s CPU 0.35s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.10s CPU 0.13s WALL ( 1 calls)
phqscf : 4.00s CPU 5.32s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 4.00s CPU 5.32s WALL ( 1 calls)
solve_linter : 3.91s CPU 5.20s WALL ( 2 calls)
drhodv : 0.00s CPU 0.01s WALL ( 2 calls)
add_zstar_ue : 0.00s CPU 0.00s WALL ( 2 calls)
add_zstar_us : 0.08s CPU 0.11s WALL ( 2 calls)
dynmat0 : 0.10s CPU 0.13s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.09s CPU 0.11s WALL ( 1 calls)
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 4.00s CPU 5.32s WALL ( 1 calls)
solve_linter : 3.91s CPU 5.20s WALL ( 2 calls)
solve_linter : 3.91s CPU 5.20s WALL ( 2 calls)
dvqpsi_us : 0.06s CPU 0.04s WALL ( 120 calls)
ortho : 0.03s CPU 0.04s WALL ( 480 calls)
cgsolve : 1.38s CPU 2.10s WALL ( 480 calls)
incdrhoscf : 0.06s CPU 0.13s WALL ( 480 calls)
addusddens : 0.05s CPU 0.07s WALL ( 12 calls)
vpsifft : 0.03s CPU 0.04s WALL ( 240 calls)
dv_of_drho : 0.02s CPU 0.03s WALL ( 48 calls)
mix_pot : 0.04s CPU 0.06s WALL ( 15 calls)
psymdvscf : 2.14s CPU 2.42s WALL ( 10 calls)
newdq : 0.12s CPU 0.16s WALL ( 15 calls)
adddvscf : 0.00s CPU 0.01s WALL ( 360 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 0.06s CPU 0.04s WALL ( 120 calls)
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 120 calls)
cgsolve : 1.38s CPU 2.10s WALL ( 480 calls)
ch_psi : 1.28s CPU 1.92s WALL ( 6179 calls)
ch_psi : 1.28s CPU 1.92s WALL ( 6179 calls)
h_psi : 0.90s CPU 1.36s WALL ( 6179 calls)
last : 0.28s CPU 0.44s WALL ( 6179 calls)
h_psi : 0.90s CPU 1.36s WALL ( 6179 calls)
add_vuspsi : 0.04s CPU 0.08s WALL ( 6179 calls)
incdrhoscf : 0.06s CPU 0.13s WALL ( 480 calls)
addusdbec : 0.01s CPU 0.02s WALL ( 540 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 0.31s CPU 0.46s WALL ( 16658 calls)
fft : 0.08s CPU 0.13s WALL ( 441 calls)
ffts : 0.00s CPU 0.00s WALL ( 238 calls)
fftw : 0.63s CPU 0.98s WALL ( 51604 calls)
davcio : 0.02s CPU 0.04s WALL ( 3052 calls)
write_rec : 0.02s CPU 0.03s WALL ( 17 calls)
PHONON : 6.64s CPU 8.76s WALL
This run was terminated on: 13:43:37 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
