Requests for technical support from the VASP group should be posted in the VASP-forum.


From Vaspwiki
Revision as of 07:04, 5 October 2020 by Kresse (talk | contribs)
Jump to navigation Jump to search

ML_FF_CTIFOR = [real]
Default: ML_FF_CTIFOR =  

Description: This flag sets the threshold for the Bayesian error estimation on the force in the machine learning force field method.

Within the learning step if a newly considered structure yields a Bayesian error in the force larger than ML_FF_CTIFOR, a first principles calculation is performed, and the corresponding structure is added to the date set of structures that are used when the force field is updated. This flag is only used if ML_FF_IERR=2 or 3. The unit of ML_FF_CTIFOR is eV/Angstrom.

Related Tags and Sections


[[Special:Search/"ML_FF_C TIFOR" incategory:"Examples"|Examples that use this tag]]