Questions tagged [alloy-theoretic-automated-toolkit]

Questions about the ATAT software.

Filter by
Sorted by
Tagged with
20
votes
3answers
221 views

Generating special quasirandom structures (SQS) for surface calculations?

Given that most of the available codes for performing DFT calculations work with periodic boundary conditions, there are tools like mcsqs as a part of the Alloy ...
9
votes
1answer
105 views

Why does mcsqs change the space group of generated SQS?

I made a binary special quasi-random structure (SQS) using mcsqs (distributed as part of the ...