jarvis.io.phonopy.inputs

Modules to generate input files for phonopy using Atoms object.

Module Contents

Classes

PhonopyInputs

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.

prim_axis(self)[source]

Use when taking conventional cell.

Such as elastic constant calculations.

mesh_dos(self, 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(self, 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(self, factor=521.471, filename='irreps.conf', dim=[1, 1, 1], tol=0.001)[source]

Use for irreducible phonon representation.

animation(self, factor=521.471, filename='anim.conf', dim=[1, 1, 1])[source]

Use for atom dancing/movement animation.

generate_all_files(self)[source]

Generate all the input files mentioned above.