mcsqs with 2-D structure

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi all,

I want to do a 2-D Special Quasi-Random Structure for MoS2. But, I can’t seem to limit either corrdump or mcsqs to only consider a1 and a2 and not a3 for the lattice. Any helpful hints?

Thanks!
Alex

2

I’m very sorry for the very delayed answer! (It is proposal writing season in the US and I have a high teaching load this semester!)

I’ve added the -2d option to mcsqs in the attached code. Save in atat/src and recompile.
Do let me know whether this works for you!