I am trying to generate quasi-random structures (SQS) for a system which contains 128 atoms, but when I tried to use mcsqs for atat toolkit, it runs very slowly, after a few days, the structure I got is still not very satisfying, and it takes days to generate a new structure.

Is there any software that is suit for generateing SQS for large systems?

  • $\begingroup$ I think it will be helpful if you include more detail about the structure you are trying to generate, and what special properties you want that structure to have. Based on that, I may have an answer. $\endgroup$ Commented Aug 17, 2022 at 5:24
  • $\begingroup$ I’d like to simulate the surface catalysis process on the Cd0.5Zn0.5S which is a solid solution. $\endgroup$
    – Jack
    Commented Aug 21, 2022 at 18:21
  • $\begingroup$ Could you be more specific about whether you need the structure to exhibit anything special relative to other possible structures of the same composition? For example, do you need the ground state of the convex hull at that composition, or something else, or would any structure with the given composition be just fine? $\endgroup$ Commented Aug 21, 2022 at 20:41
  • $\begingroup$ I am trying to find out the ground state with the lowest energy, but since there are many possible structures, I am not sure how to find it efficiently. $\endgroup$
    – Jack
    Commented Aug 22, 2022 at 6:23
  • $\begingroup$ Did you figure this out @Jack ? $\endgroup$ Commented Feb 18, 2023 at 5:46