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

ML NATOM COUPLED

From Vaspwiki
Jump to navigation Jump to search

ML_NATOM_COUPLED = [integer]
Default: ML_NATOM_COUPLED = 0 

Description: This tag specifies the number of atoms for which a coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.


For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE.

Related Tags and Sections

ML_LMLFF, ML_LCOUPLE, ML_ICOUPLE, ML_RCOUPLE

Examples that use this tag