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IMC does not converge from the Boltzmann inversion initial guess for this system.

1) run few steps of IBI (pre folder).
2) copy potentials from last IBI step: A-A.pot.new, B-B.pot.new and A-B.pot.new.
3) rename *.pot.new to *.pot.in.
4) run IMC (this folder).

The *.pot.in files are provided, so you can also directly start with 4.