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Phonopy v.4.8.4

Getting started

Installation
Rust backend
Work flow
Examples

Using phonopy

phonopy-init command
phonopy command
Input files
Output files
Setting tags
- How to watch animation
Command options
phonopy-yaml format
Crystal symmetry

Calculator interfaces

Interfaces to calculators
Auxiliary tools
External tools

Topics

Quasi harmonic approximation
Anisotropic thermal expansion from free-energy minimization
Electronic thermal properties
Mode Grüneisen parameters
Dynamic structure factor
Random displacements
Temperature dependent force constants using pypolymlp and symfc
Symmetry-adapted phonon modes

Python API

Phonopy API for Python
API reference

Theory

Formulations

About phonopy

How to cite phonopy
References
Migrating from phonopy v3 to v4
Migrating toward phonopy v5
Development
Change Log

.rst

FHI-aims & phonopy calculations

FHI-aims & phonopy calculations#

See example/diamond-FHI-aims in the phonopy source.

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CP2K & phonopy calculation

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CASTEP & phonopy calculation

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© Copyright 2009, Atsushi Togo.