\(\newcommand{\AA}{\text{Å}}\)

lmodea_k.parsers.castep_phonon.parse_castep_phonon

parse_castep_phonon(phonon_filename: str)

Parse a CASTEP .phonon file and reconstruct the dynamical matrix.

Parameters:

phonon_filename (str) – Path to the CASTEP phonon output file (text).

Returns:

Crystal – Primitive-cell crystal reconstructed from the file. Dynamical matrices are written to dynmat.h5 in atomic units (Hartree/bohr^2).