ML CDOUB
ML_CDOUB = [real]
Default: ML_CDOUB = 2.0
Description: This flag controls the necessity of DFT calculations in the machine learning force field method.
If at any time, the estimated errors are ML_CDOUB times larger than the Bayesian threshold, a first principles calculation is performed and a new force field is immediately generated (even if the counter for sampling is below the minimum amount of sampled structures ML_NMDINT).
Related Tags and Sections
ML_LMLFF, ML_CTIFOR, ML_NMDINT