Questions tagged [alloy-theoretic-automated-toolkit]

Questions about the ATAT software.

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10
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0answers
69 views

How to differentiate similar clusters in the mcsqs output in ATAT?

Consider the following bestcorr.out file: ...
5
votes
1answer
75 views

Cluster correlations for a perfectly random state in the Alloy Theoretic Automated Toolkit

In their paper, Van de Walle et al. describe how their code mcsqs treats cluster correlations in the algorithm to generate special quasirandom structures (SQS). In ...
9
votes
1answer
98 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 ...
17
votes
1answer
436 views

How to calculate Special Quasirandom Structure with local ordering?

I have a supercell that has 12 layers, each with four atoms. I want to generate an SQS with local ordering at layer numbers 6, 7 and 8. Rest of the layers should be disordered. I followed the ...
20
votes
3answers
211 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 ...