setup_defects

Full name: ase2sprkkr.asr.setup.defects.setup_defects

ase2sprkkr.asr.setup.defects.setup_defects(structure, intrinsic, charge_states, vacancies, sc, max_lattice, is_2D)[source]

Set up all possible defects.

Sets up all possible defects (i.e. vacancies, intrinsic anti-sites, extrinsic point defects(‘extrinsic=True’)) for a given structure.

Parameters:
  • structure – input structure (primitive cell)

  • intrinsic (bool) – incorporate intrinsic point defects

  • vacancies (bool) – incorporate vacancies

Returns:

structure_dict – dictionary of all possible defect configurations of the given structure with different charge states. The dictionary is built up in the following way: see folder structure in ‘main()’.

Return type:

dict