Note
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Infrared spectrum of AlAs
This example shows how to plot the infrared spectrum of a polar semiconductor (AlAs) from the DDB file See tutorial/lesson_rf2.html
For a command line interfase, use:
abiview.py ddb_ir in_DDB
Creating temporary file: /tmp/tmpn9qs70olmp-7000_DDB
ANADDB INPUT:
# ANADDB input for phonon frequencies for a list of q-points generated by AbiPy.
outdata_prefix "outdata/out"
ifcflag 0
asr 2
chneut 1
dipdip 1
dipquad 1
quadquad 1
nph1l 1
qph1l
0 0 0
1
dieflag 1
workdir: /tmp/tmpxqajmq10
================================= Structure =================================
Full Formula (Si3 O6)
Reduced Formula: SiO2
abc : 4.949906 4.949906 5.440897
angles: 90.000000 90.000000 120.000000
pbc : True True True
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.528855 0 0.833333
1 Si 0.471145 0.471145 0.5
2 Si 0 0.528855 0.166667
3 O 0.413167 0.147706 0.620242
4 O 0.852294 0.265462 0.953576
5 O 0.734538 0.586833 0.286909
6 O 0.265462 0.852294 0.046424
7 O 0.147706 0.413167 0.379758
8 O 0.586833 0.734538 0.713091
Abinit Spacegroup: spgid: 1, num_spatial_symmetries: 6, has_timerev: True, symmorphic: True
============================ Oscillator strength ============================
Real part in Cartesian coordinates. a.u. units; 1 a.u. = 253.2638413 m3/s2. Set to zero below 1.00e-06.
xx yy zz yz xz xy
mode
0 0.0 0.0 0.0 0.0 0.0 0.0
1 0.0 0.0 0.0 0.0 0.0 0.0
2 0.0 0.0 0.0 0.0 0.0 0.0
3 0.0 0.0 0.0 0.0 0.0 0.0
4 0.0 0.0 0.0 0.0 0.0 0.0
5 0.0 0.0 0.0 0.0 0.0 0.0
6 4.424721383993003e-06 0.0 0.0 0.0 0.0 0.0
7 0.0 4.4247213842118826e-06 0.0 0.0 0.0 0.0
8 0.0 0.0 0.0 0.0 0.0 0.0
9 0.0 0.0 0.00011308265177993455 0.0 0.0 0.0
10 6.992790021430215e-05 0.0 0.0 0.0 0.0 0.0
11 0.0 6.992790022305957e-05 0.0 0.0 0.0 0.0
12 0.0 0.00019407122674140073 0.0 0.0 0.0 0.0
13 0.0001940712267456176 0.0 0.0 0.0 0.0 0.0
14 0.0 0.0 0.0 0.0 0.0 0.0
15 0.0 0.0 0.00020880483319441818 0.0 0.0 0.0
16 0.0 1.3565113938163927e-05 0.0 0.0 0.0 0.0
17 1.3565113937955445e-05 0.0 0.0 0.0 0.0 0.0
18 0.0 0.0 7.533020286384756e-05 0.0 0.0 0.0
19 0.0 8.105029110645097e-05 0.0 0.0 0.0 0.0
20 8.105029110494284e-05 0.0 0.0 0.0 0.0 0.0
21 0.0 0.000990832095534192 0.0 0.0 0.0 0.0
22 0.0009908320955363998 0.0 0.0 0.0 0.0 0.0
23 0.0 0.0 0.001043437374601259 0.0 0.0 0.0
24 0.0 0.0 0.0 0.0 0.0 0.0
25 1.2586418313535823e-05 0.0 0.0 0.0 0.0 0.0
26 0.0 1.2586418311210277e-05 0.0 0.0 0.0 0.0
============================= Dielectric Tensors =============================
Electronic dielectric tensor (eps_inf) in Cartesian coordinates. Set to zero below 1.00e-03.
x y z
x 2.45581 0.00000 0.000000
y 0.00000 2.45581 0.000000
z 0.00000 0.00000 2.486826
Zero-frequency dielectric tensor (eps_zero) in Cartesian coordinates. Set to zero below 1.00e-03.
x y z
x 4.564213 0.000000 0.000000
y 0.000000 4.564213 0.000000
z 0.000000 0.000000 4.783768
import os
import abipy.data as abidata
from abipy import abilab
# Open DDB file for alpha-SiO2 taken from https://materialsproject.org/materials/mp-7000/
filepath = os.path.join(abidata.dirpath, "refs", "mp-7000_DDB.bz2")
ddb = abilab.abiopen(filepath)
# Invoke anaddb to compute dielectric tensor and oscillator strength.
tgen = ddb.anaget_dielectric_tensor_generator(asr=2, chneut=1, dipdip=1, verbose=1)
print(tgen)
# Set phonon damping factor in eV (full width).
gamma_ev = 1e-3
# Plot IR spectrum in Cartesian coordinates.
tgen.plot_all(gamma_ev=gamma_ev, title="Diagonal and off-diagonal components")
tgen.plot(component="diag", reim="re", gamma_ev=gamma_ev,
title="Real part, diagonal components")
tgen.plotly(component="diag", reim="re", gamma_ev=gamma_ev,
title="Real part, diagonal components")
tgen.plot(component="diag", reim="im", gamma_ev=gamma_ev,
title="Imaginary part, diagonal components")
tgen.plotly(component="diag", reim="im", gamma_ev=gamma_ev,
title="Imaginary part, diagonal components")
ddb.close()
Total running time of the script: (0 minutes 1.502 seconds)