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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.
=------------------------------------------------------------------------------=
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