path: root/science/py-phonopy/pkg-descr

Phonopy is an open source package for phonon calculations at harmonic and
quasi-harmonic levels.

The following features of phonopy are highlighted:
* Phonon band structure, phonon DOS and partial-DOS
* Phonon thermal properties: Free energy, heat capacity (Cv), and entropy
* Phonon group velocity
* Thermal ellipsoids / Mean square displacements
* Irreducible representations of normal modes
* Dynamic structure factor for INS and IXS
* Non-analytical-term correction: LO-TO splitting (Born effective charges and
  dielectric constant are required.)
* Mode Gruneisen parameters
* Quasi-harmonic approximation: Thermal expansion, heat capacity at constant
  pressure (Cp),
* Interfaces to calculators: VASP, VASP DFPT, ABINIT, Quantu ESPRESSO, SIESTA,
  Elk, FHI-aims, WIEN2k, CRYSTAL
* Python APIs

WWW: https://atztogo.github.io/phonopy/