jarvis.io.phonopy.inputs
========================

.. py:module:: jarvis.io.phonopy.inputs

.. autoapi-nested-parse::

   Modules to generate input files for phonopy using Atoms object.



Classes
-------

.. autoapisummary::

   jarvis.io.phonopy.inputs.PhonopyInputs


Module Contents
---------------

.. py:class:: PhonopyInputs(atoms)

   Bases: :py:obj:`object`


   Generate input files for phonopy post-processing.

   Make sure to obtain FORCE_CONSTANTS first
   E.g. run phonopy --fc vasprun.xml first.


   .. py:attribute:: atoms


   .. py:attribute:: tag
      :value: ''



   .. py:method:: prim_axis()

      Use when taking conventional cell.

      Such as elastic constant calculations.



   .. py:method:: mesh_dos(filename='meshdos.conf', dim=[1, 1, 1], factor=521.471, grid=[31, 31, 31])

      Use for DOS and thermal properties.

      phonopy -p meshdos.conf
      phonopy -t meshdos.conf



   .. py:method:: mesh_bands(dim=[1, 1, 1], filename='band.conf', factor=521.471, line_density=20)

      Use for making phonon bandstructure plot.

      After running phonopy -p bandd.conf, bandplot -o PBAND.png



   .. py:method:: mesh_irreps(factor=521.471, filename='irreps.conf', dim=[1, 1, 1], tol=0.001)

      Use for irreducible phonon representation.



   .. py:method:: animation(factor=521.471, filename='anim.conf', dim=[1, 1, 1])

      Use for atom dancing/movement animation.



   .. py:method:: generate_all_files()

      Generate all the input files mentioned above.