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!