Questions tagged [special-quasirandom-structures]
Questions related to special quasi-random structures.
11
questions
7
votes
1answer
47 views
Changing orientation of SQS structure generated from ATAT
I generated the following SQS cell using ATAT (the sructure is converted to POSCAR format)
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4
votes
0answers
48 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 ...
5
votes
1answer
129 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 ...
13
votes
0answers
109 views
How to differentiate similar clusters in the mcsqs output in ATAT?
Consider the following bestcorr.out file:
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6
votes
1answer
86 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 ...
10
votes
2answers
174 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
votes
1answer
146 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 ...
18
votes
1answer
639 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
253 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 ...
21
votes
3answers
321 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
126 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 ...