Questions tagged [alloy-theoretic-automated-toolkit]
Questions about the ATAT software.
3
questions
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3
answers
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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 ...
19
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answer
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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 ...
9
votes
1
answer
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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 ...