Questions tagged [special-quasirandom-structures]

Questions related to special quasi-random structures.

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1answer
99 views

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 ...
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
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2answers
132 views

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: ...
9
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1answer
96 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
431 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 ...
19
votes
2answers
218 views

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 ...
20
votes
3answers
206 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 ...
16
votes
1answer
108 views

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 ...