Phonopy is an open source phonon analyzer. In principle any code that can calculate forces on atoms can be used together. Features include:

  • 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

There are built-in interfaces for the VASP and Wien2k as well as a python module for using phonopy in your own programs.

User instructions

Phonopy is available via the modules system. To add it to your environment run:

$ module load phonopy/

This adds the main phonopy program (called ‘phonopy’) to your environment, along with some more specialised programs. Extensive documentation, examples and tutorials can be found on the phonopy website.


New BSD from version 1.3. (LGPL from version 0.9.3 to version 1.2.1, GPL to version 0.9.2.)

Admin notes

The compilation was done on a workstation as follows, for both python2 and python3.

mkdir -p /common/debian/9.1/PythonPackages/python/2.7/phonopy/phonopy-
PYTHONPATH=/common/debian/9.1/PythonPackages/python/2.7/phonopy/phonopy- python install --prefix=/common/debian/9.1/PythonPackages/python/2.7/phonopy/phonopy-

mkdir -p /common/debian/9.1/PythonPackages/python/3.5/phonopy/phonopy-
PYTHONPATH=/common/debian/9.1/PythonPackages/python/3.5/phonopy/phonopy- python3 install --prefix=/common/debian/9.1/PythonPackages/python/3.5/phonopy/phonopy-