How limited is the cluster selection in maps?

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,

I’ve used maps to perform a CE for (a) a binary surface and (b) a binary bulk system and have noticed that the cluster selection displayed in clusters.out is limited to 2-point clusters for both systems. I could attribute this to the fact that the selected cluster-sets are good enough for lowering the cv score, however I would expect that the cv would improve if we considered a combination of 2-point and higher order clusters, i.e. triplets, quadruplets etc.

Would you like to comment on that? Do you think this can be achieved by maps, or the tool is limited to use only one type of clusters?

All the best,
Maria

2

Maps will include higher order clusters of they improve the fit. You can check this for yourself by forcing it to include specific clusters using a nbclusters.in file (see maps -h for documentation).