To fit the energy of a structure based on the finished CE

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,

Supposing I have accomplished CE and get satisfactory accuracy, and then I’d like to get the energy of a structure I specified based on the previous cluster expansion, is it a way to do this?

2

That information would be in the fit.out from the previous maps run.
If you only have the cluster expansion itself, then the corrdump command with the -eci option (see corrdump -h for details) would be useful.

3

Thank you very much! It really helps!