Hello. I am trying to get a hang of the mcsqs programme. To do so, I have copied the rndstr.in file from Table 2 of the paper "EfM-oM-,M-^Acient stochastic generation of special quasirandom structures" , and run the command :
corrdump -l = rndstr.in -ro -noe -nop -clus -2 = 6 -3= 5.2 -4 = 5.2
This generated the cluster.out file. But on running the command:
mcsqs -n= 60
, as given in the paper I am getting the following error : "Please drop irrelevant species when site is fully occupied with one specie"
Am i doing anything wrong?