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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:57:37
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
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 342 342 86 9600 9600 1200
Max 343 343 88 9601 9601 1201
Sum 1369 1369 349 38401 38401 4801
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 1
lattice parameter (alat) = 10.3935 a.u.
unit-cell volume = 1122.7530 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 160.0000 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)= 10.39349 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 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 H 1.0079 tau( 2) = ( 0.11520 0.11520 0.11520 )
3 H 1.0079 tau( 3) = ( 0.11520 -0.11520 -0.11520 )
4 H 1.0079 tau( 4) = ( -0.11520 -0.11520 0.11520 )
5 H 1.0079 tau( 5) = ( -0.11520 0.11520 -0.11520 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 437.8074 ( 9600 G-vectors) FFT grid: ( 45, 45, 45)
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.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
./H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
Mode symmetry, T_d (-43m) point group:
k=gamma and q=gamma tricks are used
Electric field:
Dielectric constant and polarizability
Born effective charges as d Force / d E
Frequency Dependent Polarizability at (Ry)
1.5000i 0.0000i
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 -A To be done
Representation 5 1 modes -A To be done
Representation 6 1 modes -A To be done
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 symmetry
Representation 14 1 modes - Calculated using symmetry
Representation 15 1 modes - Calculated using symmetry
PHONON : 0.24s CPU 0.29s WALL
Frequency Dependent Polarizability Calculation
iter # 1 total cpu time : 1.6 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.812E-09
iter # 2 total cpu time : 4.5 secs av.it.: 24.7
thresh= 6.937E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.099E-11
iter # 3 total cpu time : 7.3 secs av.it.: 24.0
thresh= 4.581E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-12
iter # 4 total cpu time : 10.1 secs av.it.: 23.0
thresh= 1.235E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-14
iter # 5 total cpu time : 12.9 secs av.it.: 24.0
thresh= 1.357E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-17
Polarizability in cartesian axis at frequency 1.50
( 6.905085528 0.000000000 0.000000000 )
( 0.000000000 6.905085528 0.000000000 )
( 0.000000000 0.000000000 6.905085528 )
Frequency 1.50000i Ry
Cartesian axis
Polarizability (a.u.)^3 Polarizability (A^3)
6.91 0.00 0.00 1.0232 0.0000 0.0000
0.00 6.91 0.00 0.0000 1.0232 0.0000
0.00 0.00 6.91 0.0000 0.0000 1.0232
iter # 1 total cpu time : 13.8 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.445E-08
iter # 2 total cpu time : 16.0 secs av.it.: 18.3
thresh= 1.856E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.745E-09
iter # 3 total cpu time : 18.5 secs av.it.: 17.7
thresh= 6.119E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.346E-10
iter # 4 total cpu time : 20.5 secs av.it.: 15.7
thresh= 1.532E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.940E-13
iter # 5 total cpu time : 23.2 secs av.it.: 20.3
thresh= 5.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.696E-14
iter # 6 total cpu time : 25.4 secs av.it.: 17.7
thresh= 1.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-16
Polarizability in cartesian axis at frequency 0.00
( 20.727941272 0.000000000 0.000000000 )
( 0.000000000 20.727941272 0.000000000 )
( 0.000000000 0.000000000 20.727941272 )
Frequency 0.00000i Ry
Cartesian axis
Polarizability (a.u.)^3 Polarizability (A^3)
20.73 0.00 0.00 3.0716 0.0000 0.0000
0.00 20.73 0.00 0.0000 3.0716 0.0000
0.00 0.00 20.73 0.0000 0.0000 3.0716
End of Frequency Dependent Polarizability Calculation
Electric Fields Calculation
iter # 1 total cpu time : 25.6 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.309E-08
iter # 2 total cpu time : 25.9 secs av.it.: 11.0
thresh= 1.819E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.117E-09
iter # 3 total cpu time : 26.2 secs av.it.: 10.0
thresh= 5.583E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.121E-10
iter # 4 total cpu time : 26.5 secs av.it.: 10.0
thresh= 1.456E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.593E-13
iter # 5 total cpu time : 26.8 secs av.it.: 11.0
thresh= 6.777E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.081E-14
iter # 6 total cpu time : 27.1 secs av.it.: 10.7
thresh= 1.442E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.758E-15
End of electric fields calculation
Dielectric constant in cartesian axis
( 1.251435571 0.000000000 0.000000000 )
( 0.000000000 1.251435571 0.000000000 )
( 0.000000000 0.000000000 1.251435571 )
Polarizability (a.u.)^3 Polarizability (A^3)
20.73 0.00 0.00 3.0715 0.0000 0.0000
0.00 20.73 0.00 0.0000 3.0715 0.0000
0.00 0.00 20.73 0.0000 0.0000 3.0715
Effective charges (d Force / dE) in cartesian axis
atom 1 C
Ex ( -0.13075 0.00000 0.00000 )
Ey ( 0.00000 -0.13075 0.00000 )
Ez ( 0.00000 0.00000 -0.13075 )
atom 2 H
Ex ( -0.01704 -0.08482 -0.08482 )
Ey ( -0.08482 -0.01704 -0.08482 )
Ez ( -0.08482 -0.08482 -0.01704 )
atom 3 H
Ex ( -0.01704 0.08482 0.08482 )
Ey ( 0.08482 -0.01704 -0.08482 )
Ez ( 0.08482 -0.08482 -0.01704 )
atom 4 H
Ex ( -0.01704 -0.08482 0.08482 )
Ey ( -0.08482 -0.01704 0.08482 )
Ez ( 0.08482 0.08482 -0.01704 )
atom 5 H
Ex ( -0.01704 0.08482 -0.08482 )
Ey ( 0.08482 -0.01704 0.08482 )
Ez ( -0.08482 0.08482 -0.01704 )
PHONON : 21.30s CPU 27.29s WALL
INITIALIZATION:
phq_setup : 0.02s CPU 0.01s WALL ( 1 calls)
phq_init : 0.09s CPU 0.10s WALL ( 1 calls)
phq_init : 0.09s CPU 0.10s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.01s WALL ( 1 calls)
init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 20.96s CPU 26.85s WALL ( 3 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 0.09s CPU 0.14s WALL ( 1 calls)
dvqpsi_us : 0.09s CPU 0.14s WALL ( 15 calls)
ortho : 0.00s CPU 0.01s WALL ( 21 calls)
cgsolve : 1.35s CPU 1.73s WALL ( 21 calls)
incdrhoscf : 0.26s CPU 0.35s WALL ( 51 calls)
dv_of_drho : 0.26s CPU 0.66s WALL ( 51 calls)
mix_pot : 0.09s CPU 0.20s WALL ( 17 calls)
dvqpsi_us : 0.09s CPU 0.14s WALL ( 15 calls)
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 15 calls)
cgsolve : 1.35s CPU 1.73s WALL ( 21 calls)
ch_psi : 16.59s CPU 21.29s WALL ( 11789 calls)
ch_psi : 16.59s CPU 21.29s WALL ( 11789 calls)
h_psi : 15.51s CPU 20.04s WALL ( 11789 calls)
last : 0.94s CPU 1.13s WALL ( 11789 calls)
h_psi : 15.51s CPU 20.04s WALL ( 11789 calls)
add_vuspsi : 0.08s CPU 0.07s WALL ( 11789 calls)
incdrhoscf : 0.26s CPU 0.35s WALL ( 51 calls)
General routines
calbec : 0.44s CPU 0.70s WALL ( 23618 calls)
fft : 0.24s CPU 0.64s WALL ( 156 calls)
ffts : 0.01s CPU 0.03s WALL ( 15 calls)
fftw : 14.54s CPU 18.90s WALL ( 25888 calls)
davcio : 0.04s CPU 0.08s WALL ( 328 calls)
write_rec : 0.01s CPU 0.03s WALL ( 6 calls)
PHONON : 21.30s CPU 27.29s WALL
This run was terminated on: 13:58: 5 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
