ML_IERR

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 energies, forces, stresses, etc. are written to the corresponding files (OUTCAR, OSZICAR, ML_LOGFILE, etc.). If learning is activated (ML_MODE=TRAIN, SELECT, REFIT or REFITBAYESIAN) the only allowed option is that Bayesian error estimation is "on" at every molecular-dynamics step (ML_IERR=1 is required).

Only for ML_ISTART=2 using the full algorithm the interval can be freely chosen via ML_IERR. No error estimation is available for the fast version (force field refit with ML_MODE=REFIT or ML_LFAST=.TRUE.). 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 never be used with the fast execution mode (force field trained with ML_LFAST=.TRUE.).

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