Questions tagged [special-quasirandom-structures]

Questions related to special quasi-random structures.

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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) ...
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  • 71
4 votes
0 answers

Building the surface for Special Quasi-random Structure (SQS) [closed]

I understand that my question is similar to what Mythreyi asked here: Generating special quasirandom structures (SQS) for surface calculations?, but based on the rules this website specifies, I ...
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5 votes
1 answer

Supercell model for a disordered system in phonon calculations using the harmonic approximation

I studied a disordered state (FCC solid solution) and used a special quasirandom structure supercell with 32 atoms to represent the system. After relaxing it thoroughly with ...
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14 votes
0 answers

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

Consider the following bestcorr.out file: ...
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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 ...
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10 votes
2 answers

Lattice representation: change of unit cell

(I use VESTA to visualize supercells with the VASP POSCAR format.) Consider the following cell which has haunted me: ...
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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 ...
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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 ...
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  • 613
19 votes
2 answers

Special quasirandom structures vs virtual crystal approach

What are the advantages and disadvantages in using special quasirandom structures (SQS) vs virtual-crystal approximation (VCA) to simulate electronic properties of disordered alloys? You do not need ...
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  • 19k
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 ...
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16 votes
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k-points convergence for special quasirandom structures (SQS) of the same material containing different # of atoms

For an ordered crystal, we generally converge the k-mesh resolution for a primitive cell or other smaller supercells. We then use this resolution for any other size of the supercell for the same ...
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