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Questions tagged [special-quasirandom-structures]

Questions related to special quasi-random structures.

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Short-range ordered high entropy alloys

I want to create a high entropy alloy with short range ordering. Is there any way achieving this by using ATAT? The mcsqs code only gives random solid solutions.
Nana Kofi Boakye's user avatar
5 votes
1 answer
66 views

How to check stability of high entropy alloys

I have designed a high entropy alloy using mcsqs code. Now I want to check its stability. I am wondering if someone can suggest to me what are the minimum parameters that must be reported in a ...
kcb's user avatar
  • 153
3 votes
0 answers
29 views

How to model and compute the structure of high entropy alloys (HEAs) using SSOS methods with ATAT

I've recently been working on structural modeling of HEAs and got a little confused when I read about the SSOS approach. I would appreciate it if anyone is familiar with the SSOS method or MCSQS and ...
Mou Arceus Tao's user avatar
1 vote
0 answers
115 views

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
  • 2,057
3 votes
1 answer
240 views

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
  • 2,057
7 votes
1 answer
280 views

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
215 views

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
206 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 ...
Hitanshu Sachania's user avatar
14 votes
0 answers
202 views

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
155 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 ...
Hitanshu Sachania's user avatar
11 votes
2 answers
520 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: ...
Hitanshu Sachania's user avatar
9 votes
1 answer
251 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 ...
Hitanshu Sachania's user avatar
19 votes
1 answer
1k 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 ...
Sufyan's user avatar
  • 693
19 votes
2 answers
483 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 ...
Camps's user avatar
  • 23.6k
21 votes
3 answers
1k 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 ...
Mythreyi's user avatar
  • 1,359
16 votes
1 answer
176 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 ...
Hitanshu Sachania's user avatar