Phonopy installations at NSC


Directory list:

VersionDescription
1.6.4 version 1.6.4
1.8.3 version 1.8.3

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 support@nsc.liu.se 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 (pla@nsc.liu.se)

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 user@triolith.nsc.liu.se

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