mirror of
https://git.FreeBSD.org/ports.git
synced 2024-12-23 04:23:08 +00:00
21 lines
841 B
Plaintext
21 lines
841 B
Plaintext
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/
|