Welcome to phono3py

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

• Cummulative 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: http://dx.doi.org/10.1103/PhysRevB.91.094306 (arxiv http://arxiv.org/abs/1501.00691).

• Introduction to phono3py application: https://doi.org/10.1103/PhysRevB.97.224306 (open access).

Documentation

• Installation
• Workflow
• Examples
• Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
• Command options / Setting tags
• Input / Output files
• How to read the results stored in hdf5 files
• Auxiliary tools
• Direct solution of linearized phonon Boltzmann equation
• Solution of the Wigner transport equation
• Workload distribution
• Force constants calculation with cutoff pair-distance
• External tools
• Phono3py API
• phono3py-load command
• Tips
• How to cite phono3py
• Change Log

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)

Contact

• Author: Atsushi Togo