nonrad was built to be sufficiently general for the study of nonradiative transitions, but invariably, some utilities are tied to a given first-principles DFT code. Below, we enumerate the various functionalities provided by the nonrad code and specify the compatibility of each. General means that the input parameters are general and do not depend on a given first-principles code. Pymatgen means that function supports any of the first-principles codes that are supported by the pymatgen code, including VASP or quantum espresso, as well as general file formats, such as .cif, .xyz, etc. Wannier90 means that the function is compatible with any first-principles code that can write to the Wannier90 formats (e.g., UNK files). VASP means that the function is specific to the VASP code.
Compatibility| Function | General | Pymatgen | Wannier90 | VASP |
|---|---|---|---|---|
| get_C | X | |||
| charged_supercell_scaling | X | |||
| charged_supercell_scaling_VASP | X | |||
| sommerfeld_parameter | X | |||
| thermal_velocity | X | |||
| get_PES_from_vaspruns | X | |||
| get_Q_from_struct | X | |||
| get_Wif_from_WSWQ | X | |||
| get_Wif_from_wavecars | X | |||
| get_Wif_from_UNK | X | |||
| get_cc_structures | X | |||
| get_dQ | X | |||
| get_omega_from_PES | X |