gensqs missing structures?

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,

While I have used and greatly appreciate the mcsqs utility, I have need for a more thorough investigation of the individual supercells generated by gensqs. As I understand it, running corrdump with a pairwise radius smaller than the nearest neighbors should allow gensqs to generate all possible structures/configurations based solely on point correlations. For example, running

corrdump -noe -rnd -2=0.9 -s=conc.in > tcorr.out

for my particular system yields a random point correlation value of -0.5. Then, running

gensqs -n=8 > sqs8.out

should give me all possible configurations having a single-point correlation value of -0.5. However, one of the structures that should be generated is a 2x2x2 cell (specifically, in the sqscell.out file, it will look as follows:)
-0.000000 -0.000000 -2.000000
-0.000000 -2.000000 0.000000
-2.000000 0.000000 0.000000

But, no structures having these cell vectors exist in my sqs8.out file. Yet, if I manually create a 2x2x2 cell and calculate its correlations, it correctly produces a result of -0.5, indicating that it should have been included.

Thanks for your help!

2

There are multiple ways to specify the same supercell. The code may not pick the setting you chose (although it may look the most obvious to us humans).
Look for cells like
2 2 0
0 2 0
0 0 0
for instance, in the mccell.out file.