External tools

Here external tools related to phonopy but supported by the groups out of the phonopy project are introduced.

Each of the tools is not supported by the phonopy project because of the difficulties of the maintenance and the test by main developers of phonopy under current style of phonopy development. However useful tools should be known. If developers want to use here to notify their tools, please contact via the phonopy mailing list.

Phonopy-Spectroscopy

Phonopy-Spectroscopy is a project to add the capability to simulate vibrational spectra to the Phonopy code.

https://github.com/JMSkelton/Phonopy-Spectroscopy

Features

  • Calculate infrared (IR) intensities from Phonopy or VASP calculations.
  • Calculate Raman-activity tensors and scalar-averaged intensities within the far-from-resonance approximation.
  • Prepare peak tables including assigning modes to irreducible representations (Phonopy interface).
  • Output customisable simulated spectra with support for multiple unit systems and simulated instrumental broadening.
  • Include first-principles mode linewidths from Phono3py calculations (Phonopy interface).

phonolammps

LAMMPS interface for phonon calculations using phonopy

https://github.com/abelcarreras/phonolammps

LADYtools

A set of helpful tolls for ab initio calculation software packages like ABINIT VASP CRYSTAL etc.

https://github.com/ladyteam/ladytools/wiki

SNAXS interface

Simulating Neutron And X-ray Scans; a tool for condensed-matter scientists studying phonons using neutron scattering.

https://github.com/danparshall/snaxs

Ascii-phonons

Ascii-phonons is a visualisation code which uses Blender (an open-source 3D graphics package) to generate animated GIFs and static arrow diagrams of phonon eigenmodes. These may be rendered at publication quality. The input format is the .ascii file generated by Phonopy when called with the –anime flag, and supercells can be used to visualise off-gamma phonon modes. The code is still being developed but the core features are in place and new users are welcome.

https://github.com/ajjackson/ascii-phonons