Welcome to phono3py#
This software calculates phonon-phonon interaction and related properties using the supercell approach. For example, the following physical values are obtained:
Cummulative lattice thermal conductivity and related properties
Imaginary and real parts of self energy (Phonon lifetime/linewidth)
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://journals.jps.jp/doi/10.7566/JPSJ.92.012001 (open access), and phono3py inputs for 103 compounds found in Fig.17 atztogo/phonondb
Implementation of phono3py: https://iopscience.iop.org/article/10.1088/1361-648X/acd831 (open access)
A set of pre-calculated data for phono3py in
![_images/Si-kaccum.png](_images/Si-kaccum.png)
![_images/Si-kaccum-MFP.png](_images/Si-kaccum-MFP.png)
![_images/Si-kdeplot.png](_images/Si-kdeplot.png)
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
- References
- 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)
Contributors#
Atsushi Togo, National Institute for Materials Science
Acknowledgements#
Phono3py development is supported by:
National Institute for Materials Science