Welcome to phono3py
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)
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).
- 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
- How to cite phono3py
- Change Log
For questions, bug reports, and comments, please visit following mailing list:
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BSD-3-Clause (New BSD)
Author: Atsushi Togo