Dear Dr. Axel and ATAT users,
I need some help trying to understand the values of chemical potential that we input for the MC runs while using emc2. I ran the MAPS program for Ti-Al system and I am able to get the convex hull correctly for Ti-Al. Now I create a new folder where I copy my lat.in, gs_str.out, eci.out and clusters.out files. If I select a ground state, say 1, shouldn’t I be specifying the chemical potential range according to the convex hull plot I got? For example, mu0=-0.4 eV/atom and mu1=-0.5 eV/atom if my formation energy/atom value for this ground state (here no. 1) lies between those values.
In the manual, it says that we specify lower (e.g. 0.5) and upper limits (e.g. 1.5) such that the ground state here ‘1’ lies in between. I am having some trouble understanding the reason for this? Could you please provide some help?
Regards,
Aakash