PhononFlow

A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with phonon calculations using VASP, phonopy and other post-processing tools. Scripts and files are designed to be easily modified to suit your own objectives.

Workflows

You can find workflows to:

1. Run phonopy to obtain phonon dispersions, density of states, mode symmetries, mode animations, thermal properties and many others...
2. Use ModeMap to analyse potential energy surface along phonon modes.
3. Run phonopy-qha to perform studies using the quasi-harmonic approximation.
4. Run phonopy-gruneisen to obtain the thermal dependence of phonon dispersions easily.

Phonopy

Phonopy is the backbone of any of my phonon calculations. You can download it here: https://phonopy.github.io/phonopy/install.html

Post-Processing Tools

I use the following:

• ModeMap to analyse potential energy surface along phonon modes.
• ASCII-Phonons for animations.
• ISODISTORT to connect structures via symmetry analysis.
• SUMO to plot phonon dispersions and density of states.
• VESTA to visualise structures.

Theoretical Background

• Introduction to Lattice Dynamics by Martin T. Dove.
• Thermodynamics of Crystals by Duane C. Wallace.
• Phonopy overview paper: First principles phonon calculations in materials science by Atsushi Togo and Isao Tanaka.

Acknowledgments

The ModeMap mind map was kindly realised by Justine Riou.