Questions tagged [alloy-theoretic-automated-toolkit]

Questions about the ATAT software.

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Is the Broyden's algorithm sufficient to obtain the crystal structure of a hypothetical alloy, or should something else be used?

The Broyden (Broyden—Fletcher—Goldfarb—Shanno or BFGS) algorithm can be known in the matter modeling to optimize a crystal lattice geometry — to clarify positions of nodes of a crystal lattice in ...
SFriendly's user avatar
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1 vote
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Software to generate quasi-random structures (SQS) for larges systems?

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, ...
Jack's user avatar
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3 votes
1 answer

How to accelerate mcsqs to get quasi-random structure?

I'd like to generate a supercell of Cd0.5Zn0.5S which includes 108 atoms, and I tried to use mpirun -np 64 mcsqs -n 108 to get the supercell, but according to the ...
Jack's user avatar
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5 votes
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VASP calculation of entropy stabilised oxide (ESO) [closed]

I want to do a simple SCF calculation for an entropy stabilised oxide (a kind of high entropy alloy) using VASP (DFT code). The chemical formula is (CuCoMgNiZn)O (Rocksalt structure). I am considering ...
Niraja moharana's user avatar
7 votes
1 answer

Changing orientation of SQS structure generated from ATAT

I generated the following SQS cell using ATAT (the sructure is converted to POSCAR format) ...
Aman's user avatar
  • 71
5 votes
1 answer

List of software for creating random multi-component alloy inputs for DFT or MD

I'm looking for a list of tools similar to ATAT which are available for creating random multi-component alloy inputs for DFT/MD.
Pranav kumar's user avatar
  • 3,796
14 votes
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How to differentiate similar clusters in the mcsqs output in ATAT? [closed]

Consider the following bestcorr.out file: ...
Hitanshu Sachania's user avatar
6 votes
1 answer

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 ...
Hitanshu Sachania's user avatar
9 votes
1 answer

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 ...
Hitanshu Sachania's user avatar
18 votes
1 answer

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 ...
Sufyan's user avatar
  • 633
21 votes
3 answers

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 ...
Mythreyi's user avatar
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