jarvis.io.phonopy.inputs
¶
Modules to generate input files for phonopy using Atoms object.
Module Contents¶
Classes¶
Generate input files for phonopy post-processing. |
- class jarvis.io.phonopy.inputs.PhonopyInputs(atoms)[source]¶
Bases:
object
Generate input files for phonopy post-processing.
Make sure to obtain FORCE_CONSTANTS first E.g. run phonopy –fc vasprun.xml first.
- mesh_dos(filename='meshdos.conf', dim=[1, 1, 1], factor=521.471, grid=[31, 31, 31])[source]¶
Use for DOS and thermal properties.
phonopy -p meshdos.conf phonopy -t meshdos.conf
- mesh_bands(dim=[1, 1, 1], filename='band.conf', factor=521.471, line_density=20)[source]¶
Use for making phonon bandstructure plot.
After running phonopy -p bandd.conf, bandplot -o PBAND.png
- mesh_irreps(factor=521.471, filename='irreps.conf', dim=[1, 1, 1], tol=0.001)[source]¶
Use for irreducible phonon representation.