kcbhamu/Phono3py-Power-Tools

Tools for Phono(3)py power users.

Phono3py-Tools

Tools for Phono(3)py power users.

Utilities for Phonopy

phonopy-get-comm-pts

Command-line script to list the commensurate wavevectors (q-points) associated with a chosen supercell expansion. Documentation and a usage example here.

phonopy-get-trans-mat

Command-line script to find the transformation matrix between a conventional and primitive cell such as the BPOSCAR and PPOSCAR obtained with phonopy --symmetry. Documentation and a usage example here.

Phonopy-Importer

Provides a means to post-process phonon calculations in unsupported codes with Phonopy, by reverse transforming frequencies and eigenvectors to force constants. Currently supports CASTEP. More complete documentation can be found in the project subfolder.

Utilities for Phono3py

phono3py-get-kappa

Command-line script for extracting thermal-conductivity tensors (κ_latt) from the kappa-m*.hdf5 files produced by Phono3py to plain-text comma-separated values (CSV) files. More complete documentation can be found here.

phono3py-isotopes

Command-line script to generate input for modelling the effect of mass variance on κ_latt. Documentation including usage examples can be found here.