bulk_supercell_calculation#
- atomate2.common.jobs.defect.bulk_supercell_calculation(uc_structure, relax_maker, sc_mat=None)[source]#
Bulk Supercell calculation.
Perform a bulk supercell calculation.
- Parameters:
uc_structure (Structure) – The unit cell structure.
relax_maker (RelaxMaker) – The relax maker to use.
sc_mat (NDArray | None) – The supercell matrix used to construct the simulation cell.
- Returns:
Output a dictionary containing the bulk supercell calculation summary.
- Return type:
Response