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10 votes
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How to calculate Special Quasirandom Structure with local ordering?

Often we are hung up on the idea of making sure we generate an SQS of a size (i.e. # of atoms) that matches the composition of our system. For instance, in the case of $A_3B$ we would generally take ...
Hitanshu Sachania's user avatar
10 votes

Generating special quasirandom structures (SQS) for surface calculations?

First of all, it's better to define the terms here because probably not all the people here are familiar with SQS right away. SQS is an abbreviation for special quasirandom structures. The ...
Mithridates the Great's user avatar
4 votes
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Why does mcsqs change the space group of generated SQS?

These are some general comments about modelling disorder which I think address your question, but note I cannot provide specifics about the codes you are using. Imagine a simple configuration with ...
ProfM's user avatar
  • 11.1k
4 votes

List of software for creating random multi-component alloy inputs for DFT or MD

There are a number of open-source and commercial software that can do a completely random substitution alloy. In the open-source segment, you can try the python software: Pymatgen (https://pymatgen....
Tara Mishra's user avatar
4 votes
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How to accelerate mcsqs to get quasi-random structure?

mcsqs is not supported by mpi. Each process of mcsqs can be run on only one core. However, as a Monte Carlo method, you can still parallelize. You can concurrently run multiple processes on different ...
Akram Hafez's user avatar
3 votes

Changing orientation of SQS structure generated from ATAT

In general ,SQS changes shape of cell to find best quasi random structure, here you are trying for an orthogonal cell, but as output you are getting non-orthogonal ...
Pranav kumar's user avatar
  • 4,243
3 votes

Cluster correlations for a perfectly random state in the Alloy Theoretic Automated Toolkit

Caution: Self answer ahead! Let's understand it with an example of a binary $AB$ compound. A correlation function for a particular type of cluster (pair, triangle, tetrahedron, etc.), $\rho$, is ...
Hitanshu Sachania's user avatar
3 votes

Generating special quasirandom structures (SQS) for surface calculations?

There are two different perspectives here. The first one is the creation of the SQS structure itself accomplished through the ATAT package, for example. The second one is the calculation of the slab ...
Anibal Bezerra's user avatar
2 votes
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Is the Broyden's algorithm sufficient to obtain the crystal structure of a hypothetical alloy, or should something else be used?

BFGS is a local minimization method - it will find you the closest minimum to your starting structure - whereas finding the crystal structure is a global optimization problem: what is the structure ...
Susi Lehtola's user avatar
  • 19.7k
1 vote

How to check stability of high entropy alloys

You have to use the Calphad method and take into account all possible phases that can be formed with the elements you have in your HEA material. There are several HEA databases for Calphad ...
Bo Sundman's user avatar
1 vote

Generating special quasirandom structures (SQS) for surface calculations?

As Anibal points in his answer, generating the SQS and using it for a surface calculation are two separate things, and shouldn't affect each other. You would still take all precautions as usual while ...
Hitanshu Sachania's user avatar

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