Projected phonon DOS

This example shows how to plot the projected phonon DOS (PJDOS) of AlAs. See tutorial/lesson_rf2.html

Read the Phonon DOS from the netcdf file produced by anaddb with prtdos 2 (alternatively one can use the shell and abiopen.py OUT_PHDOS.nc -nb to open the file in a jupyter notebook.

from abipy.abilab import abiopen
import abipy.data as abidata

phdos_file = abiopen(abidata.ref_file("trf2_5.out_PHDOS.nc"))

To plot the PJDOS with matplotlib, use:

phdos_file.plot_pjdos_type(units="cm-1", title="AlAs type-projected phonon DOS")

For the plotly version, use:

phdos_file.plotly_pjdos_type(units="cm-1", title="AlAs type-projected phonon DOS")

To have the projection along the cartesian directions (summed over atomic types), use

phdos_file.plot_pjdos_cartdirs_type(units="Thz", stacked=True,
        title="Type-projected ph-DOS decomposed along the three Cartesian directions.")

To plot the PJDOS for all the inequivalent sites, use:

phdos_file.plot_pjdos_cartdirs_site(view="inequivalent", stacked=True)

/usr/share/miniconda/envs/abipy/lib/python3.11/site-packages/spglib/spglib.py:115: DeprecationWarning:

dict interface (SpglibDataset['equivalent_atoms']) is deprecated.Use attribute interface ({self.__class__.__name__}.{key}) instead

/usr/share/miniconda/envs/abipy/lib/python3.11/site-packages/spglib/spglib.py:115: DeprecationWarning:

dict interface (SpglibDataset['wyckoffs']) is deprecated.Use attribute interface ({self.__class__.__name__}.{key}) instead

Remember to close the file

phdos_file.close()