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.

PhononDB: URL links of first principles phonon calculation data at nims.4197 are found at atztogo/phonondb. See How to use PhononDB data.

The following features of phonopy are highlighted:

• Phonon band structure, phonon DOS and partial-DOS

• Phonon thermal properties: Free energy, heat capacity (Cv), and entropy

• Phonon group velocity

• Thermal ellipsoids / Mean square displacements

• Irreducible representations of normal modes

• Dynamic structure factor for INS and IXS

• Non-analytical-term correction: LO-TO splitting (Born effective charges and dielectric constant are required.)

• Mode Grüneisen parameters

• 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)

• Phonopy API for Python

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.)

Contributors

• Atsushi Togo, National Institute for Materials Science

Acknowledgements

Phonopy development is supported by:

• National Institute for Materials Science