ML ESTBLOCK

Default: ML_IERR	= 0	if ML_ISTART=2
	= 1	otherwise

Description: Calculation and output frequency of Bayesian error estimate.

Mind: This tag is only available in the development version of VASP.

This tag sets the distance in units of molecular-dynamics steps at which the Bayesian error estimates are calculated and written to the ML_LOGFILE. That is, in every ML_IERR steps an entry corresponding to the keyword BEE and/or BEEF is written. If learning is activated (ML_ISTART=0,1 or 3) Bayesian error estimation must be "on" at every molecular-dynamics step (ML_IERR=1 is required).

Only for ML_ISTART=2 the interval can be freely chosen via ML_IERR. For ML_IERR=0 the Bayesian error is never calculated (and also no corresponding log file line is written out). This is the default since for ML_ISTART=2 the Bayesian error estimation takes up a significant amount of the total calculation time.

Warning: ML_IERR>0 can be also used with the fast execution mode ML_LFAST=.TRUE., but for each step executing the Bayesian error estimation VASP switches to the slower code branch. Hence, choosing a small interval for ML_IERR will result in a considerable slowdown of the code.

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