Phonopy installations at NSC

Directory list:

1.6.4 version 1.6.4
1.8.3 version 1.8.3 version

Level of support

Tier 3 NSC will not be able to help you much with this program, either because we lack the in-house experience, or because it is a test installation. In general, these types of installations are untested, and will not be updated unless you send a request to NSC.

Please see the page describing our software support categories for more information.
You can also contact for further information.

Phonopy is an open source package of phonon calculations based on the supercell approach. Phonopy works on top of a regular DFT code, which does the actual supercell calculations. Currently, Phonopy supports VASP, Wien2k, and FHI-aims.

The Phonopy installations are generally maintained by Peter Larsson (

Some features:

  • 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 Gr√ľneisen 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 (including supercell generation)
  • Python module (Phonopy can be used in python script.)
  • Graphical plots

How to run

Load a Python module and the Phonopy module corresponding to the version you want to use, e.g

module load python/2.7.6 phonopy/1.8.3

This will add the phonopy command and relevant modules to your search path.

Please note that in order to display graphical plots, you need to log in with X-forwarding enabled, or through the NSC thin client solution. NSC recommends the thin client solution. Using X forwarding can be done with

ssh -X

If you cannot get this to work, you can always save the plots as .PDF files and view them on your own computer.