Welcome

Phonopy is an open source package of phonon calculations based on the supercell approach.

• Phonon dispersion relation (band structure)
• Phonon DOS and partial-DOS
• Phonon thermal properties, free energy, heat capacity, and entropy
• Thermal expansion and heat capacity at constant pressure within quasi-harmonic approximation (phonopy-qha)
• Mode Grüneisen parameters (gruneisen)
• Non-analytical-term correction, LO-TO splitting (Born effective charges and dielectric constant are required.)
• Animation of normal modes for crystal viewers
• Characters of irreducible representations of normal modes
• Crystal symmetry tools
• Python module (Phonopy can be used in python script.)
• Graphical plots

Interfaces for calculators

• VASP interface (finite displacement method)
• Wien2k interface (finite displacement method)
• VASP DFPT interface (force constants)
• FHI-aims interface (finite displacement method)

For the other calculators, input files under certain formats (force sets or force constants) are required. But the interfaces for popular calculators may be implemented if requested.

Documentation

• Contents
  • Examples
  • Tutorial
  • Work flow
  • Download and install
  • Features
  • Input files
  • Output files
  • Setting tags
  • Command options
  • Auxiliary tools
  • Quasi harmonic approximation
  • Mode Grüneisen parameters
  • Interfaces
  • Formulations
  • How to cite phonopy
  • References
  • Change Log

• Manual in PDF
• Presentation: Introduction to phonopy
• Presentation: Introduction to phonons

Mailing list

For questions, bug reports, and comments, please visit following mailing list:

https://lists.sourceforge.net/lists/listinfo/phonopy-users

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