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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:53:24
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/CO2.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-PBX-PBC ( 1 4 3 4 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 1249 1249 311 66236 66236 8282
Max 1250 1250 312 66237 66237 8283
Sum 4997 4997 1245 264947 264947 33131
Calculation of q = 0.0000000 0.0000000 0.0000000
Normal modes for CO2
bravais-lattice index = 1
lattice parameter (alat) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0)
celldm(1)= 14.00000 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 C 12.0100 tau( 1) = ( 0.40495 0.40495 0.47845 )
2 O 15.9990 tau( 2) = ( 0.51771 0.51771 0.47833 )
3 O 15.9990 tau( 3) = ( 0.29217 0.29217 0.47833 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
3 Sym.Ops. (with q -> -q+G )
G cutoff = 1588.7162 ( 66237 G-vectors) FFT grid: ( 80, 80, 80)
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 C read from file:
./C.pbe-hgh.UPF
MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71
Pseudo is Norm-conserving, Zval = 4.0
Generated in analytical, separable form
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for O read from file:
./O.pbe-hgh.UPF
MD5 check sum: 631417d4da25374a53828d646ac41374
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 0
Mode symmetry, C_s (m) point group:
k=gamma and q=gamma tricks are used
Electric field:
Dielectric constant and polarizability
Born effective charges as d Force / d E
Atomic displacements:
There are 9 irreducible representations
Representation 1 1 modes - Calculated using asr
Representation 2 1 modes - Calculated using asr
Representation 3 1 modes - Calculated using asr
Representation 4 1 modes -A To be done
Representation 5 1 modes -A To be done
Representation 6 1 modes -A To be done
Representation 7 1 modes -A To be done
Representation 8 1 modes -A To be done
Representation 9 1 modes -A To be done
Alpha used in Ewald sum = 2.8000
PHONON : 4.38s CPU 4.76s WALL
Electric Fields Calculation
iter # 1 total cpu time : 15.6 secs av.it.: 6.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.162E-08
iter # 2 total cpu time : 20.6 secs av.it.: 14.0
thresh= 1.470E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.219E-08
iter # 3 total cpu time : 25.0 secs av.it.: 12.3
thresh= 2.687E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.185E-10
iter # 4 total cpu time : 29.9 secs av.it.: 13.3
thresh= 2.861E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.299E-12
iter # 5 total cpu time : 35.0 secs av.it.: 14.7
thresh= 2.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.128E-12
iter # 6 total cpu time : 40.0 secs av.it.: 13.7
thresh= 1.769E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.287E-14
iter # 7 total cpu time : 45.0 secs av.it.: 14.7
thresh= 1.135E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.978E-15
End of electric fields calculation
Dielectric constant in cartesian axis
( 1.099152398 0.034160278 0.000001103 )
( 0.034160278 1.099152398 0.000001103 )
( -0.000008361 -0.000008361 1.065718266 )
Polarizability (a.u.)^3 Polarizability (A^3)
20.96 7.46 -0.00 3.1057 1.1053 -0.0003
7.46 20.96 -0.00 1.1053 3.1057 -0.0003
0.00 0.00 14.04 0.0000 0.0000 2.0809
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 1.32759 0.92095 0.00002 )
Ey ( 0.92095 1.32759 0.00002 )
Ez ( 0.00057 0.00057 0.40520 )
atom 2 O
Ex ( -0.64197 -0.45724 0.00116 )
Ey ( -0.45724 -0.64197 0.00116 )
Ez ( -0.00459 -0.00459 -0.19303 )
atom 3 O
Ex ( -0.64415 -0.45837 -0.00137 )
Ey ( -0.45837 -0.64415 -0.00137 )
Ez ( 0.00500 0.00500 -0.19341 )
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 47.0 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.035E-07
iter # 2 total cpu time : 48.8 secs av.it.: 15.0
thresh= 4.511E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.414E-07
iter # 3 total cpu time : 50.5 secs av.it.: 14.0
thresh= 3.760E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.540E-08
iter # 4 total cpu time : 52.1 secs av.it.: 14.0
thresh= 2.131E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.142E-09
iter # 5 total cpu time : 53.9 secs av.it.: 15.0
thresh= 4.628E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-10
iter # 6 total cpu time : 55.7 secs av.it.: 14.0
thresh= 1.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.303E-12
iter # 7 total cpu time : 57.4 secs av.it.: 15.0
thresh= 1.817E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.611E-14
iter # 8 total cpu time : 59.2 secs av.it.: 15.0
thresh= 2.759E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.205E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 60.5 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.035E-07
iter # 2 total cpu time : 62.3 secs av.it.: 15.0
thresh= 4.511E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.414E-07
iter # 3 total cpu time : 64.1 secs av.it.: 14.0
thresh= 3.760E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.540E-08
iter # 4 total cpu time : 65.8 secs av.it.: 14.0
thresh= 2.131E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.142E-09
iter # 5 total cpu time : 67.5 secs av.it.: 15.0
thresh= 4.628E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-10
iter # 6 total cpu time : 69.3 secs av.it.: 14.0
thresh= 1.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.303E-12
iter # 7 total cpu time : 71.0 secs av.it.: 15.0
thresh= 1.817E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.611E-14
iter # 8 total cpu time : 72.8 secs av.it.: 15.0
thresh= 2.759E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.205E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 74.0 secs av.it.: 8.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.389E-07
iter # 2 total cpu time : 75.7 secs av.it.: 14.0
thresh= 3.727E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.810E-09
iter # 3 total cpu time : 77.4 secs av.it.: 14.0
thresh= 8.252E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.117E-11
iter # 4 total cpu time : 79.1 secs av.it.: 14.0
thresh= 9.548E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.047E-11
iter # 5 total cpu time : 80.9 secs av.it.: 15.0
thresh= 3.236E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-11
iter # 6 total cpu time : 82.5 secs av.it.: 13.0
thresh= 4.831E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-13
iter # 7 total cpu time : 84.3 secs av.it.: 15.0
thresh= 3.307E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.261E-14
iter # 8 total cpu time : 86.0 secs av.it.: 14.0
thresh= 2.502E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 87.4 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.035E-07
iter # 2 total cpu time : 89.2 secs av.it.: 15.0
thresh= 4.511E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-07
iter # 3 total cpu time : 90.9 secs av.it.: 15.0
thresh= 3.764E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.550E-08
iter # 4 total cpu time : 92.6 secs av.it.: 13.0
thresh= 2.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-09
iter # 5 total cpu time : 94.3 secs av.it.: 14.0
thresh= 4.612E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-10
iter # 6 total cpu time : 96.1 secs av.it.: 14.0
thresh= 1.138E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.221E-12
iter # 7 total cpu time : 97.9 secs av.it.: 15.0
thresh= 1.795E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.540E-14
iter # 8 total cpu time : 99.6 secs av.it.: 15.0
thresh= 2.746E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.206E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 8 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 101.0 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.035E-07
iter # 2 total cpu time : 102.9 secs av.it.: 15.0
thresh= 4.511E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-07
iter # 3 total cpu time : 104.7 secs av.it.: 15.0
thresh= 3.764E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.550E-08
iter # 4 total cpu time : 106.4 secs av.it.: 13.0
thresh= 2.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-09
iter # 5 total cpu time : 108.2 secs av.it.: 14.0
thresh= 4.612E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-10
iter # 6 total cpu time : 110.0 secs av.it.: 14.0
thresh= 1.138E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.221E-12
iter # 7 total cpu time : 111.8 secs av.it.: 15.0
thresh= 1.795E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.540E-14
iter # 8 total cpu time : 113.8 secs av.it.: 15.0
thresh= 2.746E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.206E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 9 mode # 9
Self-consistent Calculation
iter # 1 total cpu time : 115.4 secs av.it.: 8.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.389E-07
iter # 2 total cpu time : 117.1 secs av.it.: 14.0
thresh= 3.726E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.812E-09
iter # 3 total cpu time : 118.9 secs av.it.: 14.0
thresh= 8.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.062E-11
iter # 4 total cpu time : 120.7 secs av.it.: 14.0
thresh= 9.519E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.082E-11
iter # 5 total cpu time : 122.5 secs av.it.: 15.0
thresh= 3.290E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.415E-11
iter # 6 total cpu time : 124.2 secs av.it.: 13.0
thresh= 4.914E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-13
iter # 7 total cpu time : 126.0 secs av.it.: 15.0
thresh= 3.189E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.112E-14
iter # 8 total cpu time : 127.7 secs av.it.: 14.0
thresh= 2.472E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-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
( 1.099152398 0.034160278 0.000001103 )
( 0.034160278 1.099152398 0.000001103 )
( -0.000008361 -0.000008361 1.065718266 )
Polarizability (a.u.)^3 Polarizability (A^3)
20.96 7.46 -0.00 3.1057 1.1053 -0.0003
7.46 20.96 -0.00 1.1053 3.1057 -0.0003
0.00 0.00 14.04 0.0000 0.0000 2.0809
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( 1.32759 0.92095 0.00002 )
Ey ( 0.92095 1.32759 0.00002 )
Ez ( 0.00057 0.00057 0.40520 )
atom 2 O
Ex ( -0.64197 -0.45724 0.00116 )
Ey ( -0.45724 -0.64197 0.00116 )
Ez ( -0.00459 -0.00459 -0.19303 )
atom 3 O
Ex ( -0.64415 -0.45837 -0.00137 )
Ey ( -0.45837 -0.64415 -0.00137 )
Ez ( 0.00500 0.00500 -0.19341 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -4.880212 [THz] = -162.786364 [cm-1]
freq ( 2) = -2.803172 [THz] = -93.503763 [cm-1]
freq ( 3) = -1.649122 [THz] = -55.008790 [cm-1]
freq ( 4) = -0.693897 [THz] = -23.145918 [cm-1]
freq ( 5) = 0.082268 [THz] = 2.744171 [cm-1]
freq ( 6) = 18.463095 [THz] = 615.862563 [cm-1]
freq ( 7) = 18.702434 [THz] = 623.846051 [cm-1]
freq ( 8) = 39.318098 [THz] = 1311.510566 [cm-1]
freq ( 9) = 70.458742 [THz] = 2350.250661 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = -162.8 [cm-1] --> ?
freq ( 2 - 2) = -93.5 [cm-1] --> ?
freq ( 3 - 3) = -55.0 [cm-1] --> ?
freq ( 4 - 4) = -23.1 [cm-1] --> ?
freq ( 5 - 5) = 2.7 [cm-1] --> ?
freq ( 6 - 6) = 615.9 [cm-1] --> A'' I+R
freq ( 7 - 7) = 623.8 [cm-1] --> A' I+R
freq ( 8 - 8) = 1311.5 [cm-1] --> A' I+R
freq ( 9 - 9) = 2350.3 [cm-1] --> A' I+R
PHONON : 1m54.00s CPU 2m 7.81s WALL
INITIALIZATION:
phq_setup : 0.17s CPU 0.28s WALL ( 1 calls)
phq_init : 3.61s CPU 3.82s WALL ( 1 calls)
phq_init : 3.61s CPU 3.82s WALL ( 1 calls)
init_vloc : 0.09s CPU 0.09s WALL ( 1 calls)
init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 35.64s CPU 40.27s WALL ( 1 calls)
dielec : 0.00s CPU 0.01s WALL ( 1 calls)
zstar_eu : 0.73s CPU 0.82s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.34s CPU 0.36s WALL ( 1 calls)
phqscf : 73.25s CPU 81.95s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 73.25s CPU 81.95s WALL ( 1 calls)
solve_linter : 72.61s CPU 81.23s WALL ( 6 calls)
drhodv : 0.63s CPU 0.69s WALL ( 6 calls)
dynmat0 : 0.34s CPU 0.36s WALL ( 1 calls)
dynmat_us : 0.22s CPU 0.23s WALL ( 1 calls)
d2ionq : 0.12s CPU 0.13s WALL ( 1 calls)
dynmat_us : 0.22s CPU 0.23s WALL ( 1 calls)
phqscf : 73.25s CPU 81.95s WALL ( 1 calls)
solve_linter : 72.61s CPU 81.23s WALL ( 6 calls)
solve_linter : 72.61s CPU 81.23s WALL ( 6 calls)
dvqpsi_us : 1.21s CPU 1.35s WALL ( 15 calls)
ortho : 0.36s CPU 0.38s WALL ( 72 calls)
cgsolve : 87.83s CPU 97.69s WALL ( 72 calls)
incdrhoscf : 5.78s CPU 6.58s WALL ( 69 calls)
vpsifft : 3.00s CPU 3.36s WALL ( 42 calls)
dv_of_drho : 8.23s CPU 9.28s WALL ( 69 calls)
mix_pot : 0.84s CPU 1.58s WALL ( 55 calls)
dvqpsi_us : 1.21s CPU 1.35s WALL ( 15 calls)
dvqpsi_us_on : 0.01s CPU 0.02s WALL ( 15 calls)
cgsolve : 87.83s CPU 97.69s WALL ( 72 calls)
ch_psi : 84.00s CPU 93.29s WALL ( 1275 calls)
ch_psi : 84.00s CPU 93.29s WALL ( 1275 calls)
h_psi : 75.56s CPU 83.87s WALL ( 1275 calls)
last : 7.68s CPU 8.54s WALL ( 1275 calls)
h_psi : 75.56s CPU 83.87s WALL ( 1275 calls)
add_vuspsi : 0.75s CPU 0.80s WALL ( 1275 calls)
incdrhoscf : 5.78s CPU 6.58s WALL ( 69 calls)
General routines
calbec : 2.03s CPU 2.79s WALL ( 2587 calls)
fft : 5.87s CPU 6.79s WALL ( 773 calls)
ffts : 0.54s CPU 0.59s WALL ( 69 calls)
fftw : 73.21s CPU 81.84s WALL ( 18896 calls)
davcio : 0.26s CPU 0.72s WALL ( 660 calls)
write_rec : 0.10s CPU 0.28s WALL ( 61 calls)
PHONON : 1m54.00s CPU 2m 7.82s WALL
This run was terminated on: 16:55:31 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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