NonRadiativeMaker#

class atomate2.vasp.flows.defect.NonRadiativeMaker(ccd_maker, name='non-radiative')[source]#

Bases: Maker

Maker to calculate non-radiative defect capture.

Parameters:

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

  • ccd_maker (ConfigurationCoordinateMaker) – A maker to perform the calculation of the configuration coordinate diagram.

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

Create the job for Non-Radiative defect capture.

Make a job for the calculation of the configuration coordinate diagram. Also calculate the el-phon matrix elements for 1-D special phonon.

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

Return type:

Flow