[RMCProfile-users] Fit optimisation chimin

[Frederick Peter Marlton]

Hi all,

I was wondering if someone could shed some more light on the FIT_OPTIMIZATION keyword in RMCProfile?

In particular I'm interested in the chimin value. Is this the chi^2 that takes into account the weighting values? And hence can be obtained from a previous refinements ".chi2" file (assuming weights haven't changed). Or is it an unweighted chi^2?

Also, does this keyword stop a refinement once all convergence criteria have been reached (in the case of multiple data sets)?

Thanks,
Fred Marlton
Postdoctoral Fellow

Dept. of Chemistry & iNANO
Aarhus University | Denmark

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