Phonopy installations at NSC
Level of support
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 firstname.lastname@example.org 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 (email@example.com)
- 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 (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 firstname.lastname@example.org
If you cannot get this to work, you can always save the plots as .PDF files and view them on your own computer.