tracker

Tracker is an object to track trajectories of diffusing ions

Author: Zeyu Deng Email: dengzeyu@gmail.com

class kmcpy.tracker.Tracker(api=1)[source]

Tracker has a data structure of tracker[na_si_idx]

initialization3(occ_initial=[1, -1, -1, 1], structure=None, T=298, v=50000000000000.0, q=1.0, mobile_ion_specie='Na', dimension=3, elem_hop_distance=3.4778, **kwargs)[source]

220609

XIEWEIHANG

updated initialization function

Parameters:

  • occ_initial (list, optional) – list for the initial occupation received from io.Inputset(). Defaults to [1,-1,-1,1].

  • structure (external.pymatgen_structure.Structure, optional) – structure object for extracting the mobile ion content. Defaults to None.

  • T (int, optional) – temperature. Defaults to 298.

  • v (float, optional) – frequency constant, see the article for detail. Defaults to 5E13.

  • q (float, optional) – charge of mobile ion specie, for Na ion, it is 1.0. Defaults to 1.0.

  • mobile_ion_specie (str, optional) – mobile ion specie identifier to search from the structure. Defaults to “Na”.

  • dimension (int, optional) – dimension of migration, for NaSICON it is 3D migration so dimension=3, for LiCoO2 it is 2D migration so dimension=2. Defaults to 3.

  • elem_hop_distance (float, optional) – hopping distance of mobile ion. IN nasicon, this is the distance in Angstrom from Na1 to its nearest Na2. Planning to automatically calculate it. Defaults to 3.4778.