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.
You can find workflows to:
- Run phonopy to obtain phonon dispersions, density of states, mode symmetries, mode animations, thermal properties and many others...
- Use ModeMap to analyse potential energy surface along phonon modes.
- Run phonopy-qha to perform studies using the quasi-harmonic approximation.
- Run phonopy-gruneisen to obtain the thermal dependence of phonon dispersions easily.
Phonopy is the backbone of any of my phonon calculations. You can download it here: https://phonopy.github.io/phonopy/install.html
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.
- 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.
The ModeMap mind map was kindly realised by Justine Riou.