Note
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Multiple phonon bandsΒΆ
This example shows how to plot several phonon band structures on a grid.
We use two files produced by anaddb:
trf2_5.out_PHBST.nc: phonon frequencies on a q-path in the BZ (used to plot the band dispersion) trf2_5.out_PHDOS.nc: phonon DOS compute with anaddb.
See also tutorial/lesson_rf2.html
We start by defining a list with the paths to the PHBST.nc files In this case, for simplicity, we use the same file but we must use different labels when adding them to the plotter with the add_phbands method.
from abipy import abilab
import abipy.data as abidata
phbst_paths = 2 * [abidata.ref_file("trf2_5.out_PHBST.nc")]
plotter = abilab.PhononBandsPlotter()
plotter.add_phbands("AlAs", phbst_paths[0])
plotter.add_phbands("Same AlAs", phbst_paths[1])
Out:
[31mWarning: file /Users/gmatteo/git_repos/abipy/abipy/data/refs/alas_phonons/trf2_5.out_PHBST.nc does not contain atomic_numbers.
Particular methods need them
Out:
<Figure size 640x480 with 2 Axes>
At this point, we can use the plotter methods to plot the data:
plotter.boxplot(units="cm-1", title="BoxPlot in cm-1")
plotter.combiboxplot(units="Ha", title="CombiboxPlot in Ha")
#plotter.combiplot(title="CombiPlot in eV")
Out:
<Figure size 640x480 with 1 Axes>
To plot a grid with band structures + DOS, use the optional argument phdos of add_phbands The first subplot gets the band dispersion from phbst_paths[0] and the dos from phdos_paths[0]
phbst_paths = 3 * [abidata.ref_file("trf2_5.out_PHBST.nc")]
phdos_paths = 3 * [abidata.ref_file("trf2_5.out_PHDOS.nc")]
plotter = abilab.PhononBandsPlotter()
plotter.add_phbands("AlAs phbands + DOS", phbst_paths[0], phdos=phdos_paths[0])
plotter.add_phbands("Same-data", phbst_paths[1], phdos=phdos_paths[1])
plotter.add_phbands("Same-data2", phbst_paths[2], phdos=phdos_paths[2])
plotter.gridplot(units="cm-1", tight_layout=True, title="Bands + DOS in cm-1 with gridplot")
#plotter.combiplot(title="Bands + DOS in eV with combiplot")
Out:
[31mWarning: file /Users/gmatteo/git_repos/abipy/abipy/data/refs/alas_phonons/trf2_5.out_PHBST.nc does not contain atomic_numbers.
Particular methods need them