Theory behind MAPS

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,
Hi
I read MAPS manual couple of times, but there is a vague point left for me regarding to the way MAPS works. As far as I understood, there is no Monte Carlo calculations involved in MAPS itself? In case it is right, how does the code decide to arrange different clusters to be interacted with each other without using Monte Carlo? What is the term called "predicted" in the MAPS calculation refer to? How the software predict and choose which of them to check by doing DFT calculations? Also, I have another question about the theory that I am not sure about which is each vertices in the fitted energy curves which shows "Ground State", the slope of the line is changed in between the vertices. What does it show? Is it the indication of structural changing?

Thanks,
-Shahriar

2

Have a look at https://arxiv.org/abs/cond-mat/0201511
and https://dx.doi.org/10.1007/s11837-013-0764-3

3

Maps does not run monte carlo, but it does internally enumerate all ordered configurations up to some cell size (which gradually grows). Among those structures, it outputs, those that are either the most noncolinear (in terms of correlations) or that are the deepest ground state. This is explained in the original "automating phase diagram calculation" paper.

4

Even I have the same doubt :slight_smile: