hi… i want to do calculation for surface adsorption on MoS2 i.e. i put a atom above Mo atom (adatom), and then expand the structure. So for that how to write lat.in file. In expansion no of adatom should not be increase.
The site you add for the adatom should have two possible species: Mo,Vac
(Vac stands for vacancy) Also, you will need to specify the -2d option.