pymatgen-phonon

name	pymatgen-phonon
description	Use for phonon band structure/DOS, Gruneisen, and IR spectra analysis with pymatgen.phonon and phonopy-compatible outputs.
metadata	{"short-description":"pymatgen phonon"}

Pymatgen Phonon

Overview

Pymatgen phonon tools analyze phonon band structures, DOS, Gruneisen parameters, and IR spectra, often from Phonopy outputs.

Required Python Environment

Ensure pymatgen and phonopy are installed in your Python environment:

pip install pymatgen phonopy
# or
conda install -c conda-forge pymatgen phonopy

Example usage pattern:

from pymatgen.phonon.bandstructure import PhononBandStructure
# your code here

When to Use This Skill

• Analyze phonon band structures, DOS, or spectra
• Work with Gruneisen parameters or phonopy outputs

Core Capabilities

1. Phonon Data Loading

• Load phonon band structure and DOS from YAML

2. Plotting

• Phonon dispersion and DOS plotting utilities

3. Gruneisen and IR

• Gruneisen parameters and IR spectra utilities

Quick Workflow

1. Load phonopy outputs or phonon objects.
2. Compute or plot band structure/DOS/spectra.
3. Export figures or derived data.

Resources

scripts/

Executable examples in the scripts/ directory:

• 2016-09-25-Plotting_phonon_bandstructure_and_dos.py - Phonon band structure and DOS plotting.

references/

Detailed reference material (load as needed):

• references/phonon-workflows.md - Phonon workflows and examples
• references/docs/ - Local API docs for pymatgen.phonon