ezff.interfaces.vasp - Interface to VASP

Interface to VASP, the Vienna Ab initio Simulation Package

ezff.interfaces.vasp.read_atomic_structure(structure_file)[source]

Read-in atomic structure. Currently only VASP POSCAR/CONTCAR files are supported

Parameters:structure_file (str) – Filename of the atomic structure file
Returns:xtal trajectory with the structure in the first snapshot
ezff.interfaces.vasp.read_phonon_dispersion(phonon_dispersion_file)[source]

Read-in ground-truth phonon dispersion curve from VASP+Phonopy

Parameters:phonon_dispersion_file (str) – Filename for the VASP + Phonopy phonon dispersion
Returns:2D np.array of phonon dispersion values