LitMove: looking at how Li-ions diffuse - one at a time!

Description

TLDR: Stability is a mess, be chaotic!

A work in progress as a part of master's thesis identifying atoms' behavior in interacting between themselves – how an atom prefers to stay within/ join a group instead of the others.

Input

1. CONTCARs/ POSCARs file of VASP results

that's located within the directory Init_System and arranged inside as /geometry/path/file, whose numeration starts from 0. Its information is then stored as a DataFrame.

Geo	Path	Location
0	0	"../0/0/CONTCAR"
	..	..
	n	"../0/n/CONTCAR"
n	0	"../n/0/CONTCAR"
	..	..
	n	"../n/n/CONTCAR"

The collection of VASP and NEB results is stored in a repository called "CONTCARs".

2. Excel file of total energy toted_final.ods

which then is read by the software and stored in the DataFrame as an additional column toten [eV].