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Phonopy
Jul 20, 2023
Package for phonon calculations at harmonic and quasi-harmonic levels
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
Checkout these related ports:
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- Voro++ - Three-dimensional computations of the Voronoi tessellation
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