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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:53:27
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 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
Calculation of q = 0.0000000 0.0000000 0.0000000
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 To be done
Representation 2 2 modes -E G_12 P_3 To be done
Representation 3 3 modes -T_1 G_25 P_5 To be done
Representation 4 3 modes -T_2 G_15 P_4 To be done
Representation 5 3 modes -T_2 G_15 P_4 To be done
Representation 6 3 modes -T_2 G_15 P_4 To be done
Alpha used in Ewald sum = 2.8000
negative rho (up, down): 3.527E-05 0.000E+00
PHONON : 18.68s CPU 18.79s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 20.3 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-08
iter # 2 total cpu time : 21.9 secs av.it.: 10.0
thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.660E-09
iter # 3 total cpu time : 23.4 secs av.it.: 10.0
thresh= 9.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.924E-11
iter # 4 total cpu time : 25.0 secs av.it.: 9.0
thresh= 5.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.424E-12
iter # 5 total cpu time : 26.6 secs av.it.: 9.0
thresh= 2.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-14
iter # 6 total cpu time : 28.2 secs av.it.: 10.0
thresh= 1.265E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.081E-17
iter # 7 total cpu time : 29.7 secs av.it.: 10.0
thresh= 8.415E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 32.5 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.167E-10
iter # 2 total cpu time : 35.1 secs av.it.: 10.0
thresh= 1.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-11
iter # 3 total cpu time : 37.7 secs av.it.: 10.0
thresh= 3.953E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.300E-13
iter # 4 total cpu time : 40.4 secs av.it.: 10.0
thresh= 3.606E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.271E-16
iter # 5 total cpu time : 42.9 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
Representation # 3 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 46.8 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.205E-11
iter # 2 total cpu time : 50.3 secs av.it.: 10.0
thresh= 7.215E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.091E-12
iter # 3 total cpu time : 53.9 secs av.it.: 11.0
thresh= 2.256E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.696E-15
iter # 4 total cpu time : 57.4 secs av.it.: 11.0
thresh= 5.192E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-16
iter # 5 total cpu time : 60.9 secs av.it.: 11.0
thresh= 1.231E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.270E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 7 8 9
Self-consistent Calculation
iter # 1 total cpu time : 64.9 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10
iter # 2 total cpu time : 68.5 secs av.it.: 13.0
thresh= 1.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.580E-12
iter # 3 total cpu time : 72.1 secs av.it.: 12.0
thresh= 2.753E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.821E-13
iter # 4 total cpu time : 75.7 secs av.it.: 12.3
thresh= 4.267E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.993E-15
iter # 5 total cpu time : 79.5 secs av.it.: 12.0
thresh= 8.940E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.244E-16
iter # 6 total cpu time : 82.9 secs av.it.: 11.0
thresh= 1.116E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.711E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 5 modes # 10 11 12
Self-consistent Calculation
iter # 1 total cpu time : 87.1 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-08
iter # 2 total cpu time : 90.6 secs av.it.: 11.0
thresh= 1.437E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.938E-09
iter # 3 total cpu time : 94.2 secs av.it.: 11.0
thresh= 4.403E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.427E-11
iter # 4 total cpu time : 97.8 secs av.it.: 11.0
thresh= 9.180E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.524E-14
iter # 5 total cpu time : 101.5 secs av.it.: 11.0
thresh= 2.350E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-15
iter # 6 total cpu time : 105.0 secs av.it.: 11.0
thresh= 3.272E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E-18
End of self-consistent calculation
Convergence has been achieved
Representation # 6 modes # 13 14 15
Self-consistent Calculation
iter # 1 total cpu time : 109.1 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.697E-10
iter # 2 total cpu time : 112.7 secs av.it.: 12.0
thresh= 1.642E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.834E-11
iter # 3 total cpu time : 116.5 secs av.it.: 12.0
thresh= 4.282E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.731E-13
iter # 4 total cpu time : 120.1 secs av.it.: 12.0
thresh= 9.864E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.116E-15
iter # 5 total cpu time : 123.7 secs av.it.: 12.0
thresh= 5.582E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.302E-16
iter # 6 total cpu time : 127.4 secs av.it.: 12.0
thresh= 1.141E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.725E-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
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -1.467260 [THz] = -48.942527 [cm-1]
freq ( 2) = -1.467260 [THz] = -48.942527 [cm-1]
freq ( 3) = -1.467260 [THz] = -48.942527 [cm-1]
freq ( 4) = 0.388520 [THz] = 12.959640 [cm-1]
freq ( 5) = 0.388520 [THz] = 12.959640 [cm-1]
freq ( 6) = 0.388520 [THz] = 12.959640 [cm-1]
freq ( 7) = 36.653664 [THz] = 1222.634616 [cm-1]
freq ( 8) = 36.653664 [THz] = 1222.634616 [cm-1]
freq ( 9) = 36.653664 [THz] = 1222.634616 [cm-1]
freq ( 10) = 43.568837 [THz] = 1453.299978 [cm-1]
freq ( 11) = 43.568837 [THz] = 1453.299978 [cm-1]
freq ( 12) = 88.949635 [THz] = 2967.040438 [cm-1]
freq ( 13) = 92.668163 [THz] = 3091.077195 [cm-1]
freq ( 14) = 92.668163 [THz] = 3091.077195 [cm-1]
freq ( 15) = 92.668163 [THz] = 3091.077195 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 3) = -48.9 [cm-1] --> T_1 G_25 P_5
freq ( 4 - 6) = 13.0 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 7 - 9) = 1222.6 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 10 - 11) = 1453.3 [cm-1] --> E G_12 P_3 R
freq ( 12 - 12) = 2967.0 [cm-1] --> A_1 G_1 P_1 R
freq ( 13 - 15) = 3091.1 [cm-1] --> T_2 G_15 P_4 I+R
PHONON : 2m 5.68s CPU 2m 8.22s WALL
INITIALIZATION:
phq_setup : 0.08s CPU 0.08s WALL ( 1 calls)
phq_init : 17.45s CPU 17.53s WALL ( 1 calls)
phq_init : 17.45s CPU 17.53s WALL ( 1 calls)
set_drhoc : 6.94s CPU 6.94s WALL ( 3 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)
dvanqq : 3.44s CPU 3.44s WALL ( 1 calls)
drho : 1.76s CPU 1.83s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 5.66s CPU 5.67s WALL ( 1 calls)
phqscf : 106.99s CPU 109.41s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 106.99s CPU 109.41s WALL ( 1 calls)
solve_linter : 106.74s CPU 109.07s WALL ( 6 calls)
drhodv : 0.25s CPU 0.24s WALL ( 6 calls)
dynmat0 : 5.66s CPU 5.67s WALL ( 1 calls)
dynmat_us : 0.42s CPU 0.43s WALL ( 1 calls)
d2ionq : 0.48s CPU 0.48s WALL ( 1 calls)
dynmatcc : 4.76s CPU 4.76s WALL ( 1 calls)
dynmat_us : 0.42s CPU 0.43s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 106.99s CPU 109.41s WALL ( 1 calls)
solve_linter : 106.74s CPU 109.07s WALL ( 6 calls)
solve_linter : 106.74s CPU 109.07s WALL ( 6 calls)
dvqpsi_us : 0.12s CPU 0.12s WALL ( 15 calls)
ortho : 0.10s CPU 0.09s WALL ( 86 calls)
cgsolve : 8.42s CPU 8.48s WALL ( 86 calls)
incdrhoscf : 0.46s CPU 0.49s WALL ( 86 calls)
addusddens : 9.10s CPU 9.25s WALL ( 41 calls)
vpsifft : 0.33s CPU 0.35s WALL ( 71 calls)
dv_of_drho : 4.01s CPU 4.00s WALL ( 86 calls)
mix_pot : 1.46s CPU 2.67s WALL ( 35 calls)
psymdvscf : 64.04s CPU 64.12s WALL ( 35 calls)
newdq : 10.75s CPU 10.80s WALL ( 35 calls)
adddvscf : 0.03s CPU 0.03s WALL ( 71 calls)
drhodvus : 0.19s CPU 0.33s WALL ( 6 calls)
dvqpsi_us : 0.12s CPU 0.12s WALL ( 15 calls)
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 15 calls)
cgsolve : 8.42s CPU 8.48s WALL ( 86 calls)
ch_psi : 8.19s CPU 8.22s WALL ( 977 calls)
ch_psi : 8.19s CPU 8.22s WALL ( 977 calls)
h_psi : 6.77s CPU 6.83s WALL ( 977 calls)
last : 1.01s CPU 1.00s WALL ( 977 calls)
h_psi : 6.77s CPU 6.83s WALL ( 977 calls)
add_vuspsi : 0.40s CPU 0.34s WALL ( 977 calls)
incdrhoscf : 0.46s CPU 0.49s WALL ( 86 calls)
addusdbec : 0.04s CPU 0.05s WALL ( 101 calls)
drhodvus : 0.19s CPU 0.33s WALL ( 6 calls)
General routines
calbec : 0.96s CPU 0.94s WALL ( 2211 calls)
fft : 10.97s CPU 11.06s WALL ( 967 calls)
ffts : 0.26s CPU 0.29s WALL ( 308 calls)
fftw : 4.75s CPU 4.82s WALL ( 8644 calls)
davcio : 0.29s CPU 1.40s WALL ( 666 calls)
write_rec : 0.04s CPU 0.65s WALL ( 41 calls)
PHONON : 2m 5.68s CPU 2m 8.22s WALL
This run was terminated on: 14:55:35 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
