event

Event is a database storing site and cluster info for each migration event

Author: Zeyu Deng Email: dengzeyu@gmail.com

class kmcpy.event.Event

mobile_ion_specie_1_index mobile_ion_specie_2_index local_env_indices_list

initialization3(mobile_ion_specie_1_index=12, mobile_ion_specie_2_index=15, local_env_indices_list=[1, 2, 3, 4, 5])

3rd version of initialization. The input local_env_indices_list is already sorted. Center atom is equivalent to the Na1 in the 1st version and mobile_ion_specie_2_index is equivalent to the Na2 in the 1st version

Parameters:

• mobile_ion_specie_1_index (int, optional) – the global index (index in supercell) of the center atom. Defaults to 12.

• mobile_ion_specie_2_index (int, optional) – the global index of the atom that the center atom is about to diffuse to. Defaults to 15.

• local_env_indices_list (list, optional) – list of integers, which is a list of indices of the neighboring sites in supercell, and is already sorted. Defaults to [1,2,3,4,5].