ConfigurationCoordinateMaker#

class atomate2.common.flows.defect.ConfigurationCoordinateMaker(relax_maker, static_maker, name='config coordinate', distortions=(-1, -0.15, -0.1, -0.05, 0, 0.05, 0.1, 0.15, 1))[source]#

Bases: Maker

Maker to generate a configuration coordinate diagram.

Parameters:

  • name (str) – The name of the flow created by this maker.

  • relax_maker (Maker) – A maker to perform a atomic-position-only relaxation on the defect charge states.

  • static_maker (Maker) – A maker to perform the single-shot static calculation of the distorted structures.

  • distortions (tuple[float, ...]) – The distortions, as a fraction of ΔQ, to use in the calculation of the configuration coordinate diagram.

make(structure, charge_state1, charge_state2)[source]#

Make a job for the calculation of the configuration coordinate diagram.

Parameters:

  • structure (Structure) – A structure.

  • charge_state1 (int) – The reference charge state of the defect.

  • charge_state2 (int) – The excited charge state of the defect

Returns:

The full workflow for the calculation of the configuration coordinate diagram.

Return type:

Flow