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Phonopy

A phonon-analysis package for harmonic and quasi-harmonic calculations, providing dispersions, densities of states and vibrational thermodynamic properties.

Where it fits

Converting converged forces or force constants into phonon and thermal results.

Limits and practical considerations

Usually needs an external force calculator; strong anharmonicity requires methods beyond a simple harmonic treatment.

Licensing and access

Open source under the New BSD licence; external force calculators retain their own terms.

Official documentation

Official documentation and sources

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