ezff.interfaces.vasp - Interface to VASP

Interface to VASP, the Vienna Ab initio Simulation Package

ezff.interfaces.vasp.read_atomic_structure(structure_file)

Read-in atomic structure. Currently VASP POSCAR/CONTCAR/XDATCAR and vasprun.xml files (or directory containing vasprun.xml 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_energy(xml_file)

Read-in energy from a VASP trajectory. Currently only vasprun.xml files are supported

Parameters:xml_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)

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