Restricting the no. of atoms while running maps

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear All,

I am using atat to predict the structure of some magnetic alloys. I was wondering if it is possible to restrict the number of atoms while running the calculation.

This is because my computational resources can handle only less than 30 atom.

P.S. I already browse though the manual and could not find a suitable answer.

Thanks a lot.
David

2

maps (and mmaps) have the option
-mv=[int] Maximum volume (number of atom per unit cell) allowed when generating structures (default: no limit)

Perhaps this is all you need?

3

Dear all,
if I understand correctly, when I set -mv=N, the code should not generate a structure of more than N atoms. But bigger structures are generated and the code doesn’t stop. Is that a bug?

4

There are instances where the code will still go beyond N atoms (and this is not a bug). For instance, if it cannot find enough noncolinear structures to fit a basic nearest-neighbor cluster expansion or, if composition constraints are used, if cannot find structure of volume<=N that meet the constraints.