mcsqs with fcc lattice

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear ALL,

I am trying to generate a 32atom/unit_cell SQS structure of the binary alloy AgPd.
I configured my rndstr.in file with fcc lattice and c=0.5.
After few days, I got a reasonable (As I understood) difference between the disordred and SQS site correlations:

 
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
-0.083333
 0.000000
0.000000
0.000000
0.000000

Is it that acceptable?
I am not really convinced with these results, mostly after the relaxation of the structure with VASP, I obtained a triclinic structure instead of FCC ( input to mcsqs) or BCC ( obtained from mcsqs):
Any comment or help will be appreciated.
Best.

2

Yes that seems quite good!
The only disagreement (up to the range you considered) concerns a 4-body term.

It is completely normal that a SQS would have lower symmetry than the original lattice. The relaxed cell would likely be noncubic.
I would only worry about the noncubic cell if the strain is above ~5%.