bulk_supercell_calculation#

atomate2.common.jobs.defect.bulk_supercell_calculation(uc_structure, relax_maker, sc_mat=None, get_planar_locpot=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.

  • get_plnr_locpot (Callable | None) – A function to get the Locpot from the output of the task document.

  • get_planar_locpot (Callable | None) –

Returns:

Output a dictionary containing the bulk supercell calculation summary.

Return type:

Response