If I don’t want to run maps calculations, is it possible to determine the cluster configurations (2-body, 3-body, etc) and obtain the corresponding cluster expansion coefficients (CECs) for an arbitrary intermetallic compound, whose configuration is set in a lat.in file. If so, with the available CECs, is it further possible to perform Monte Carlo simulations for this particular compound? Thank you.
Sorry, if you want to run MC, multiple configurations have to be sampled.
In order for the cluster expansion to be aware of the energies of these configurations, they have to be included during its fitting.