get_stable_inserted_results#

atomate2.common.jobs.electrode.get_stable_inserted_results(structure, inserted_element, structure_matcher, static_maker, relax_maker, get_charge_density, insertions_per_step=4, n_steps=None, n_inserted=0)[source]#

Attempt ion insertion.

The basic unit for cation insertion is:
[get_stable_inserted_structure]:

(static) -> N x (chgcar analysis -> relax) -> (return best structure)

Parameters:

  • structure (Structure) – The structure to insert into.

  • inserted_species – The species to insert.

  • structure_matcher (StructureMatcher) – The structure matcher to use to determine if additional insertion is needed.

  • static_maker (Maker) – A maker to perform static calculations.

  • relax_maker (Maker) – A maker to perform relaxation calculations.

  • get_charge_density (Callable) – A function to get the charge density from a previous calculation. Whether to use the AECCAR0 and AECCAR2 files for the charge density. This is often necessary since the CHGCAR file has spurious effects near the core which often breaks the min-filter algorithms used to identify the local minima.

  • insertions_per_step (int) – The maximum number of ion insertion sites to attempt.

  • n_steps (int | None) – The maximum number of steps to perform.

  • n_inserted (int) – The number of ions inserted so far, used to help assign a unique name to the different jobs.

  • inserted_element (ElementLike) –

Return type:

Response