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Questions tagged [alloy-theoretic-automated-toolkit]

Questions about the ATAT software.

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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
5 votes
1 answer
161 views

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
  • 967
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
239 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
5 votes
0 answers
157 views

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
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
5 votes
1 answer
306 views

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
  • 4,278
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
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
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