Welcome to phono3py

Important

Upgrading from phono3py v3? Version 4 introduces several breaking changes, including a CLI split (phono3py and phono3py-init), a new default primitive_matrix="auto", compact force constants as the default, and removal of --nac. See Migrating from phono3py v3 to v4 before running existing scripts.

This software calculates phonon-phonon interaction and related properties using the supercell approach. For example, the following physical values are obtained:

• Lattice thermal conductivity by relaxation time approximation and direct-solution of phonon Boltzmann equation and the Wigner transport equation

• Cumulative lattice thermal conductivity and related properties

• Imaginary and real parts of self energy (Phonon lifetime/linewidth)

• Joint density of states (JDOS) and weighted-JDOS

• Spectral function

• Built-in interfaces for VASP, QE (pw), CRYSTAL, TURBOMOLE, and Abinit (see Interfaces to calculators).

• API is prepared to operate phono3py from Python (example).

Papers that may introduce phono3py:

• Theoretical background is summarized in this paper: PRB.91.094306 (arxiv 1501.00691).

• Introduction to phono3py application: JPSJ.92.012001 (open access), and phono3py inputs for 103 compounds found in Fig.17 atztogo/phonondb

• Implementation of phono3py: JPCM.35.353001 (open access)

Mailing list

For questions, bug reports, and comments, please visit following mailing list:

https://lists.sourceforge.net/lists/listinfo/phonopy-users

Message body including attached files has to be smaller than 300 KB.

License

BSD-3-Clause (New BSD)

Contributors

• Atsushi Togo, National Institute for Materials Science

Acknowledgements

Phono3py development is supported by:

• National Institute for Materials Science