Suppose I have an alloy system, say, A_xB_y, and x to y ratio is fixed, as well as the total number of A and B atoms in a unit cell.
I was wondering whether it is possible to use the ATAT package to search for a energy minimum configuration of this system?
Thank you in advance.
I have a closely related question:
In my case I have quite large unit cells of the type A_xB_y also with a fixed ratio x/y. As the unit cell is big, I think that in the dilute limit (small x/y) I could already obtain a reasonably good cluster expansion calculating energies for a single unit cell (that is, fixed number of A and B atoms).
However, ATAT seems to be proposing super cells, and I do not see input options to change this default behavior.
Another concern is that my unit cell is a bit complex and I am not sure if ATAT is capable to deal with the possibly large amount of symmetry inequivalent clusters that must be considered in such a cell.
Thank you!
Hi, how to do this part of calculation:
"In my case I have quite large unit cells of the type A_xB_y also with a fixed ratio x/y. As the unit cell is big, I think that in the dilute limit (small x/y) I could already obtain a reasonably good cluster expansion calculating energies for a single unit cell (that is, fixed number of A and B atoms). "
Thank you.
ATAT does not include a code to do this directly. Although you may be able to adapt mcsqs to do this.