Questions tagged [special-quasirandom-structures]

Questions related to special quasi-random structures.

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Software to generate quasi-random structures (SQS) for larges systems? [closed]

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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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
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 ...
user4360's user avatar
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 ...
Hitanshu Sachania's user avatar
14 votes
0 answers

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
11 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: ...
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
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 ...
Camps's user avatar
  • 22.3k
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
  • 1,349
16 votes
1 answer

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 ...
Hitanshu Sachania's user avatar