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Program PHONON v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14: 1:33
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/1/alas.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 120 120 42 1221 1221 229
Max 121 121 43 1224 1224 230
Sum 241 241 85 2445 2445 459
Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
( 8q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.250000000 0.250000000 -0.250000000
3 0.500000000 -0.500000000 0.500000000
4 0.000000000 0.500000000 0.000000000
5 0.750000000 -0.250000000 0.750000000
6 0.500000000 0.000000000 0.500000000
7 0.000000000 -1.000000000 0.000000000
8 -0.500000000 -1.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 16.0000 Ry
charge density cut-off = 64.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.50000 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
25 Sym.Ops. (with q -> -q+G )
G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20)
number of k points= 2
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Mode symmetry, T_d (-43m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes -T_2 G_15 P_4 To be done
Representation 2 3 modes -T_2 G_15 P_4 To be done
Alpha used in Ewald sum = 0.7000
PHONON : 0.17s CPU 0.17s WALL
Electric Fields Calculation
iter # 1 total cpu time : 0.2 secs av.it.: 6.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06
iter # 2 total cpu time : 0.3 secs av.it.: 9.3
thresh= 1.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08
iter # 3 total cpu time : 0.3 secs av.it.: 9.5
thresh= 2.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.401E-10
iter # 4 total cpu time : 0.3 secs av.it.: 9.8
thresh= 2.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-12
iter # 5 total cpu time : 0.3 secs av.it.: 9.0
thresh= 1.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-14
End of electric fields calculation
Dielectric constant in cartesian axis
( 13.744216098 -0.000000000 -0.000000000 )
( 0.000000000 13.744216098 0.000000000 )
( -0.000000000 0.000000000 13.744216098 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Al
Ex ( 1.88265 -0.00000 -0.00000 )
Ey ( -0.00000 1.88265 -0.00000 )
Ez ( 0.00000 0.00000 1.88265 )
atom 2 As
Ex ( -3.23374 -0.00000 -0.00000 )
Ey ( 0.00000 -3.23374 -0.00000 )
Ez ( -0.00000 -0.00000 -3.23374 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 0.4 secs av.it.: 5.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.662E-07
iter # 2 total cpu time : 0.4 secs av.it.: 9.7
thresh= 6.828E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.273E-08
iter # 3 total cpu time : 0.4 secs av.it.: 9.7
thresh= 1.508E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.797E-11
iter # 4 total cpu time : 0.5 secs av.it.: 9.5
thresh= 6.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.182E-13
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 0.5 secs av.it.: 5.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.910E-08
iter # 2 total cpu time : 0.5 secs av.it.: 9.8
thresh= 1.706E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.259E-10
iter # 3 total cpu time : 0.6 secs av.it.: 9.5
thresh= 1.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.012E-11
iter # 4 total cpu time : 0.6 secs av.it.: 9.5
thresh= 5.488E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-12
iter # 5 total cpu time : 0.6 secs av.it.: 9.5
thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-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
( 13.744216098 -0.000000000 -0.000000000 )
( 0.000000000 13.744216098 0.000000000 )
( -0.000000000 0.000000000 13.744216098 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Al
Ex ( 1.88265 -0.00000 -0.00000 )
Ey ( -0.00000 1.88265 -0.00000 )
Ez ( 0.00000 0.00000 1.88265 )
atom 2 As
Ex ( -3.23374 -0.00000 -0.00000 )
Ey ( 0.00000 -3.23374 -0.00000 )
Ez ( -0.00000 -0.00000 -3.23374 )
Effective charges (d P / du) in cartesian axis
atom 1 Al
Px ( 1.88284 -0.00000 -0.00000 )
Py ( -0.00000 1.88284 0.00000 )
Pz ( -0.00000 0.00000 1.88284 )
atom 2 As
Px ( -3.23837 -0.00000 0.00000 )
Py ( -0.00000 -3.23837 -0.00000 )
Pz ( 0.00000 -0.00000 -3.23837 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.164575 [THz] = 5.489636 [cm-1]
freq ( 2) = 0.164575 [THz] = 5.489636 [cm-1]
freq ( 3) = 0.164575 [THz] = 5.489636 [cm-1]
freq ( 4) = 11.258806 [THz] = 375.553348 [cm-1]
freq ( 5) = 11.258806 [THz] = 375.553348 [cm-1]
freq ( 6) = 11.258806 [THz] = 375.553348 [cm-1]
**************************************************************************
Mode symmetry, T_d (-43m) point group:
freq ( 1 - 3) = 5.5 [cm-1] --> T_2 G_15 P_4 I+R
freq ( 4 - 6) = 375.6 [cm-1] --> T_2 G_15 P_4 I+R
PHONON : 0.62s CPU 0.65s WALL
INITIALIZATION:
phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
phq_init : 0.02s CPU 0.02s WALL ( 1 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.02s CPU 0.01s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 0.17s CPU 0.17s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 0.00s CPU 0.00s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 0.28s CPU 0.30s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 0.28s CPU 0.30s WALL ( 1 calls)
solve_linter : 0.28s CPU 0.29s WALL ( 2 calls)
drhodv : 0.00s CPU 0.00s WALL ( 2 calls)
add_zstar_ue : 0.00s CPU 0.00s WALL ( 2 calls)
dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls)
dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls)
phqscf : 0.28s CPU 0.30s WALL ( 1 calls)
solve_linter : 0.28s CPU 0.29s WALL ( 2 calls)
solve_linter : 0.28s CPU 0.29s WALL ( 2 calls)
dvqpsi_us : 0.00s CPU 0.01s WALL ( 24 calls)
ortho : 0.00s CPU 0.00s WALL ( 90 calls)
cgsolve : 0.21s CPU 0.22s WALL ( 90 calls)
incdrhoscf : 0.03s CPU 0.02s WALL ( 84 calls)
vpsifft : 0.00s CPU 0.01s WALL ( 42 calls)
dv_of_drho : 0.00s CPU 0.00s WALL ( 42 calls)
mix_pot : 0.01s CPU 0.01s WALL ( 14 calls)
psymdvscf : 0.12s CPU 0.13s WALL ( 9 calls)
dvqpsi_us : 0.00s CPU 0.01s WALL ( 24 calls)
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 24 calls)
cgsolve : 0.21s CPU 0.22s WALL ( 90 calls)
ch_psi : 0.20s CPU 0.21s WALL ( 979 calls)
ch_psi : 0.20s CPU 0.21s WALL ( 979 calls)
h_psi : 0.17s CPU 0.18s WALL ( 979 calls)
last : 0.02s CPU 0.02s WALL ( 979 calls)
h_psi : 0.17s CPU 0.18s WALL ( 979 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 979 calls)
incdrhoscf : 0.03s CPU 0.02s WALL ( 84 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 2032 calls)
fft : 0.00s CPU 0.00s WALL ( 130 calls)
ffts : 0.00s CPU 0.00s WALL ( 36 calls)
fftw : 0.16s CPU 0.16s WALL ( 8408 calls)
davcio : 0.00s CPU 0.01s WALL ( 460 calls)
write_rec : 0.02s CPU 0.02s WALL ( 16 calls)
PHONON : 0.63s CPU 0.65s WALL
This run was terminated on: 14: 1:34 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
