running mmaps

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear admin,
I am new to ATAT, and trying to generate 256 atom/unit-cell using fcc-primitive vectors and lattice-information for binary-quiatomic.

If I run mmaps, it generate only two-atoms/cell and goes to infinite cell. I increased primitive vectors by 4 but that is not helpful.

Any help will be appreciated.

Thanks in advance.

2

You can use the cellcvrt code (also in ATAT) with the -uss=supcel.in option where the file supcel.in contains:

4 0 0
0 4 0
0 0 4

(assuming your lat.in something like:


1 1 1 90 90 90
0   0.5 0.5
0.5 0   0.5
0.5 0.5 0
0 0 0 A

)