Unexpected Error on "Impossible to match point correlations"

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi everyone,

I met a unexpected error on the “Impossible to match point correlations”. I am unsure what is causing this issue. My model is a surface model. The rndstr.in is:
4.28160 4.68660 28.11740 90.00 90.00 90.00
1.00000000 0.00000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 1.00000000

0.50000000    0.62668000    0.14435000  Ru=.9375,Bi=.0625
0.50000000    0.12668000    0.19246000  Ru=.9375,Bi=.0625
0.50000000    0.62668000    0.24058000  Ru=.9375,Bi=.0625
0.50000000    0.12668000    0.28870000  Ru=.9375,Bi=.0625
0.00000000    0.96001000    0.14435000  Ru=.9375,Bi=.0625
0.00000000    0.46001000    0.19246000  Ru=.9375,Bi=.0625
0.00000000    0.96001000    0.24058000  Ru=.9375,Bi=.0625
0.00000000    0.46001000    0.28870000  Ru=.9375,Bi=.0625

And I ran: corrdump -l=rndstr.in -ro -noe -nop -clus -2=3
And the sqscell.out is
1

3 0 0
0 2 0
0 0 1

In this job, there are 48 atoms, and the amount of every elements is integer (Ru=45, Bi=3).

When I run: mcsqs -rc . It shows Impossible to match point correlations due to incompatible supercell size. The reason is unclear. Can someone help me? Thank you very much.

2

I found the reason. In the rndstrgrp.out, there are two symmetrically equivalent subgroups. I changed the element amounts to even numbers (Ru=44, Bi=4). The error disappeared.

3

Exactly!