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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:44:27
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/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 1345 446 109 74114 14262 1779
Max 1347 448 110 74115 14264 1784
Sum 5385 1789 437 296459 57051 7123
negative rho (up, down): 3.527E-05 0.000E+00
Calculation of q = 0.0000000 0.0000000 0.0000000
vibrations of ch4
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 1.0000 tau( 1) = ( 0.08073 0.08073 0.08073 )
2 H 1.0000 tau( 2) = ( -0.08073 -0.08073 0.08073 )
3 H 1.0000 tau( 3) = ( 0.08073 -0.08073 -0.08073 )
4 H 1.0000 tau( 4) = ( -0.08073 0.08073 -0.08073 )
5 C 12.0000 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 ( 74115 G-vectors) FFT grid: ( 90, 90, 90)
G cutoff = 569.9317 ( 14263 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:
./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:
./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:
k=gamma and q=gamma tricks are used
Electric field:
Dielectric constant and polarizability
Born effective charges in two ways
Atomic displacements:
There are 15 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
Representation 7 1 modes - Calculated using symmetry
Representation 8 1 modes - Calculated using symmetry
Representation 9 1 modes - Calculated using symmetry
Representation 10 1 modes - Calculated using symmetry
Representation 11 1 modes - Calculated using symmetry
Representation 12 1 modes - Calculated using symmetry
Representation 13 1 modes - Calculated using asr
Representation 14 1 modes - Calculated using asr
Representation 15 1 modes - Calculated using asr
Alpha used in Ewald sum = 2.8000
negative rho (up, down): 3.527E-05 0.000E+00
PHONON : 17.74s CPU 21.21s WALL
Electric Fields Calculation
iter # 1 total cpu time : 23.5 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-08
iter # 2 total cpu time : 25.2 secs av.it.: 11.0
thresh= 1.170E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-09
iter # 3 total cpu time : 27.0 secs av.it.: 11.7
thresh= 3.298E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.339E-11
iter # 4 total cpu time : 28.8 secs av.it.: 11.0
thresh= 7.962E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.219E-14
iter # 5 total cpu time : 30.6 secs av.it.: 12.3
thresh= 2.867E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.607E-16
iter # 6 total cpu time : 33.0 secs av.it.: 11.7
thresh= 2.146E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.493E-17
iter # 7 total cpu time : 34.5 secs av.it.: 10.7
thresh= 7.412E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-17
End of electric fields calculation
Dielectric constant in cartesian axis
( 1.071109267 0.000000000 0.000000000 )
( 0.000000000 1.071109267 0.000000000 )
( 0.000000000 0.000000000 1.071109267 )
Polarizability (a.u.)^3 Polarizability (A^3)
18.66 0.00 0.00 2.7645 0.0000 0.0000
0.00 18.66 0.00 0.0000 2.7645 0.0000
0.00 0.00 18.66 0.0000 0.0000 2.7645
Effective charges (d Force / dE) in cartesian axis
atom 1 H
Ex ( 0.02305 -0.05753 -0.05753 )
Ey ( -0.05753 0.02305 -0.05753 )
Ez ( -0.05753 -0.05753 0.02305 )
atom 2 H
Ex ( 0.02305 -0.05753 0.05753 )
Ey ( -0.05753 0.02305 0.05753 )
Ez ( 0.05753 0.05753 0.02305 )
atom 3 H
Ex ( 0.02305 0.05753 0.05753 )
Ey ( 0.05753 0.02305 -0.05753 )
Ez ( 0.05753 -0.05753 0.02305 )
atom 4 H
Ex ( 0.02305 0.05753 -0.05753 )
Ey ( 0.05753 0.02305 0.05753 )
Ez ( -0.05753 0.05753 0.02305 )
atom 5 C
Ex ( 0.06401 0.00000 0.00000 )
Ey ( 0.00000 0.06401 0.00000 )
Ez ( 0.00000 0.00000 0.06401 )
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 40.7 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.231E-09
iter # 2 total cpu time : 41.6 secs av.it.: 12.0
thresh= 4.723E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.041E-10
iter # 3 total cpu time : 42.5 secs av.it.: 10.0
thresh= 2.836E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.669E-11
iter # 4 total cpu time : 43.4 secs av.it.: 11.0
thresh= 6.057E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.282E-12
iter # 5 total cpu time : 44.3 secs av.it.: 10.0
thresh= 1.511E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.627E-14
iter # 6 total cpu time : 45.3 secs av.it.: 11.0
thresh= 2.762E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.312E-16
iter # 7 total cpu time : 46.3 secs av.it.: 11.0
thresh= 2.704E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.088E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 47.6 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.229E-09
iter # 2 total cpu time : 48.5 secs av.it.: 12.0
thresh= 4.721E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.064E-10
iter # 3 total cpu time : 49.3 secs av.it.: 10.0
thresh= 2.840E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.655E-11
iter # 4 total cpu time : 50.3 secs av.it.: 11.0
thresh= 6.046E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.316E-12
iter # 5 total cpu time : 51.4 secs av.it.: 11.0
thresh= 1.522E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.655E-14
iter # 6 total cpu time : 52.4 secs av.it.: 11.0
thresh= 2.767E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.275E-16
iter # 7 total cpu time : 53.3 secs av.it.: 11.0
thresh= 2.505E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.401E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 54.6 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.228E-09
iter # 2 total cpu time : 55.6 secs av.it.: 12.0
thresh= 4.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.038E-10
iter # 3 total cpu time : 56.4 secs av.it.: 10.0
thresh= 2.835E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.683E-11
iter # 4 total cpu time : 57.1 secs av.it.: 11.0
thresh= 6.069E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.360E-12
iter # 5 total cpu time : 57.9 secs av.it.: 10.0
thresh= 1.536E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.876E-14
iter # 6 total cpu time : 58.6 secs av.it.: 11.0
thresh= 2.806E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.320E-16
iter # 7 total cpu time : 59.3 secs av.it.: 11.0
thresh= 2.706E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.243E-18
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
( 1.071109267 0.000000000 0.000000000 )
( 0.000000000 1.071109267 0.000000000 )
( 0.000000000 0.000000000 1.071109267 )
Polarizability (a.u.)^3 Polarizability (A^3)
18.66 0.00 0.00 2.7645 0.0000 0.0000
0.00 18.66 0.00 0.0000 2.7645 0.0000
0.00 0.00 18.66 0.0000 0.0000 2.7645
Effective charges (d Force / dE) in cartesian axis
atom 1 H
Ex ( 0.02305 -0.05753 -0.05753 )
Ey ( -0.05753 0.02305 -0.05753 )
Ez ( -0.05753 -0.05753 0.02305 )
atom 2 H
Ex ( 0.02305 -0.05753 0.05753 )
Ey ( -0.05753 0.02305 0.05753 )
Ez ( 0.05753 0.05753 0.02305 )
atom 3 H
Ex ( 0.02305 0.05753 0.05753 )
Ey ( 0.05753 0.02305 -0.05753 )
Ez ( 0.05753 -0.05753 0.02305 )
atom 4 H
Ex ( 0.02305 0.05753 -0.05753 )
Ey ( 0.05753 0.02305 0.05753 )
Ez ( -0.05753 0.05753 0.02305 )
atom 5 C
Ex ( 0.06401 0.00000 0.00000 )
Ey ( 0.00000 0.06401 0.00000 )
Ez ( 0.00000 0.00000 0.06401 )
Effective charges (d P / du) in cartesian axis
atom 1 H
Px ( 0.02305 -0.05753 -0.05753 )
Py ( -0.05753 0.02305 -0.05753 )
Pz ( -0.05753 -0.05753 0.02305 )
atom 2 H
Px ( 0.02305 -0.05753 0.05753 )
Py ( -0.05753 0.02305 0.05753 )
Pz ( 0.05753 0.05753 0.02305 )
atom 3 H
Px ( 0.02305 0.05753 0.05753 )
Py ( 0.05753 0.02305 -0.05753 )
Pz ( 0.05753 -0.05753 0.02305 )
atom 4 H
Px ( 0.02305 0.05753 -0.05753 )
Py ( 0.05753 0.02305 0.05753 )
Pz ( -0.05753 0.05753 0.02305 )
atom 5 C
Px ( -0.09220 -0.00000 -0.00000 )
Py ( -0.00000 -0.09220 -0.00000 )
Pz ( -0.00000 -0.00000 -0.09220 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -1.430653 [THz] = -47.721447 [cm-1]
freq ( 2) = -1.430583 [THz] = -47.719118 [cm-1]
freq ( 3) = -1.430583 [THz] = -47.719100 [cm-1]
freq ( 4) = -0.000839 [THz] = -0.027986 [cm-1]
freq ( 5) = -0.000784 [THz] = -0.026156 [cm-1]
freq ( 6) = -0.000763 [THz] = -0.025456 [cm-1]
freq ( 7) = 36.776705 [THz] = 1226.738848 [cm-1]
freq ( 8) = 36.776723 [THz] = 1226.739434 [cm-1]
freq ( 9) = 36.776724 [THz] = 1226.739470 [cm-1]
freq ( 10) = 43.740150 [THz] = 1459.014352 [cm-1]
freq ( 11) = 43.740159 [THz] = 1459.014640 [cm-1]
freq ( 12) = 89.298282 [THz] = 2978.670054 [cm-1]
freq ( 13) = 93.004913 [THz] = 3102.309960 [cm-1]
freq ( 14) = 93.004914 [THz] = 3102.310000 [cm-1]
freq ( 15) = 93.004918 [THz] = 3102.310139 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 1) = -47.7 [cm-1] --> ?
freq ( 2 - 2) = -47.7 [cm-1] --> ?
freq ( 3 - 3) = -47.7 [cm-1] --> ?
freq ( 4 - 4) = -0.0 [cm-1] --> ?
freq ( 5 - 5) = -0.0 [cm-1] --> ?
freq ( 6 - 6) = -0.0 [cm-1] --> ?
freq ( 7 - 9) = 1226.7 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 10 - 11) = 1459.0 [cm-1] --> E G_12 P_3 R
freq ( 12 - 12) = 2978.7 [cm-1] --> A_1 G_1 P_1 R
freq ( 13 - 15) = 3102.3 [cm-1] --> T_2 G_15 P_4 I+R
PHONON : 42.55s CPU 59.73s WALL
INITIALIZATION:
phq_setup : 0.09s CPU 0.10s WALL ( 1 calls)
phq_init : 16.56s CPU 19.61s WALL ( 1 calls)
phq_init : 16.56s CPU 19.61s WALL ( 1 calls)
set_drhoc : 5.92s CPU 6.07s WALL ( 3 calls)
init_vloc : 0.10s CPU 0.13s WALL ( 1 calls)
init_us_1 : 0.20s CPU 0.31s WALL ( 1 calls)
newd : 0.11s CPU 0.15s WALL ( 1 calls)
dvanqq : 3.34s CPU 3.95s WALL ( 1 calls)
drho : 2.53s CPU 3.35s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 9.20s CPU 13.35s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 4.05s CPU 5.30s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 4.92s CPU 5.65s WALL ( 1 calls)
phqscf : 11.56s CPU 19.85s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 11.56s CPU 19.85s WALL ( 1 calls)
solve_linter : 11.41s CPU 19.61s WALL ( 3 calls)
drhodv : 0.08s CPU 0.12s WALL ( 3 calls)
add_zstar_ue : 0.00s CPU 0.00s WALL ( 3 calls)
add_zstar_us : 0.06s CPU 0.09s WALL ( 3 calls)
dynmat0 : 4.92s CPU 5.65s WALL ( 1 calls)
dynmat_us : 0.36s CPU 0.44s WALL ( 1 calls)
d2ionq : 0.35s CPU 0.42s WALL ( 1 calls)
dynmatcc : 4.12s CPU 4.46s WALL ( 1 calls)
dynmat_us : 0.36s CPU 0.44s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 11.56s CPU 19.85s WALL ( 1 calls)
solve_linter : 11.41s CPU 19.61s WALL ( 3 calls)
solve_linter : 11.41s CPU 19.61s WALL ( 3 calls)
dvqpsi_us : 0.13s CPU 0.15s WALL ( 18 calls)
ortho : 0.06s CPU 0.10s WALL ( 45 calls)
cgsolve : 5.35s CPU 8.05s WALL ( 45 calls)
incdrhoscf : 0.28s CPU 0.45s WALL ( 45 calls)
addusddens : 5.08s CPU 6.91s WALL ( 36 calls)
vpsifft : 0.10s CPU 0.23s WALL ( 18 calls)
dv_of_drho : 1.85s CPU 2.75s WALL ( 45 calls)
mix_pot : 0.70s CPU 1.90s WALL ( 28 calls)
newdq : 5.14s CPU 7.22s WALL ( 28 calls)
adddvscf : 0.01s CPU 0.02s WALL ( 36 calls)
drhodvus : 0.06s CPU 0.13s WALL ( 3 calls)
dvqpsi_us : 0.13s CPU 0.15s WALL ( 18 calls)
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 18 calls)
cgsolve : 5.35s CPU 8.05s WALL ( 45 calls)
ch_psi : 5.13s CPU 7.66s WALL ( 553 calls)
ch_psi : 5.13s CPU 7.66s WALL ( 553 calls)
h_psi : 4.26s CPU 6.33s WALL ( 553 calls)
last : 0.66s CPU 1.09s WALL ( 553 calls)
h_psi : 4.26s CPU 6.33s WALL ( 553 calls)
add_vuspsi : 0.18s CPU 0.24s WALL ( 553 calls)
incdrhoscf : 0.28s CPU 0.45s WALL ( 45 calls)
addusdbec : 0.04s CPU 0.07s WALL ( 60 calls)
drhodvus : 0.06s CPU 0.13s WALL ( 3 calls)
General routines
calbec : 1.06s CPU 2.35s WALL ( 1671 calls)
fft : 5.57s CPU 9.38s WALL ( 462 calls)
ffts : 0.23s CPU 0.42s WALL ( 181 calls)
fftw : 3.11s CPU 5.27s WALL ( 4990 calls)
davcio : 0.14s CPU 0.88s WALL ( 611 calls)
write_rec : 0.05s CPU 0.67s WALL ( 31 calls)
PHONON : 42.56s CPU 59.73s WALL
This run was terminated on: 13:45:27 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
