Mcsqs of a quinary FCC high entropy alloy

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi,
I am trying to generate a sqs structure for a fcc high entropy oxide with 5 metallic ions on one of the sub-lattices (and oxygen on the other one). I don’t know how to set the ‘sqscell.out’ file so that to built a perfect cubic supercell smaller that the 5x5x5, which is too large for me. I would like to have a 2x2x2 or similar but in that case I get the error: "Impossible to match point correlations due to incompatible supercell size’ because in that case the number of total atoms won’t be a multiple of the number of sites in rndstr.in.

Can someone help me?

Thanks in advance!

2

Have you solved it? I got this problem as well. It’s really confused that I read a lot of paper that the author could build such a model with 40 atoms. I can’t imagine the vectors look like.

3

First, there is no need for the cell to be of the form m x m x m. It can be a general supercell. If your 5-species system has 20% of each, all you need is a supercell that contains a number of atoms that is a multiple of 5. You can specify that number with the option -n=…