Welcome to phonopy#
Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels.
Phono3py is another open source package for phonon-phonon interaction and lattice thermal conductivity calculations. See the documentation at http://phonopy.github.io/phono3py/
Phonon database: A collection of first principles phonon calculations is available as open data at http://phonondb.mtl.kyoto-u.ac.jp/ , where the raw data of phonopy & VASP results are downloaded.
The following features of phonopy are highlighted:
Phonon thermal properties: Free energy, heat capacity (Cv), and entropy
Non-analytical-term correction: LO-TO splitting (Born effective charges and dielectric constant are required.)
Quasi-harmonic approximation: Thermal expansion, heat capacity at constant pressure (Cp)
Interfaces to calculators: VASP, VASP DFPT, ABINIT, Quantu ESPRESSO, SIESTA, Elk, WIEN2k, CRYSTAL, DFTB+, TURBOMOLE, CP2K, FHI-aims, CASTEP, Fleur, ABACUS, LAMMPS, LAMMPS (external)
A presentation in pdf for introduction to phonopy is downloaded here.
Documentation#
- Installation
- Crystal symmetry
- Work flow
- Examples
- Input files
- Output files
- Setting tags
- Command options
- Dynamic structure factor
- Mode Grüneisen parameters
- Quasi harmonic approximation
- Interfaces to calculators
- Auxiliary tools
- External tools
- Phonopy API for Python
- phonopy-load command
- Formulations
- How to cite phonopy
- References
- Change Log
Mailing list#
For questions, bug reports, and comments, please visit https://lists.sourceforge.net/lists/listinfo/phonopy-users to subscribe the phonopy mailing list and send them to phonopy-users@lists.sourceforge.net. Message body including attached files has to be smaller than 300 KB.
License#
New BSD from version 1.3.
(LGPL from ver. 0.9.3 to version 1.2.1., GPL to version 0.9.2.)
Contact#
Author: Atsushi Togo