How to make mcsqs work with alloy likes A5B or A6B

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi Dr. Alex and atat users,

I ran a test on A3B alloy and mcsqs worked, but how to put mole fraction to make it works with alloy likes A5B or A6B … It does not matter how I put A=0.83333,B=0.16667, or A=5/6,B=1/6, the code always returns a error message.

Thank you

2

I think that 16 decimal place like A=0.166666666666667 may work.

3

Usually, 6 significant figures are enough for the code to work.
The issue in probably that your cell size (-n option) does not allow that composition.
For instance, if your cell has 16 partially occupied sites but you ask for a 1/6 composition, this is not possible.