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ML ICOUPLE

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ML_ICOUPLE = [integer array] 

Description: This tag specifies the atoms where the coupling parameter is introduced to calculate the chemical potential within the machine learning force field method.


Atom are ordered according to the POSCAR file and indices start with index 1. For thermodynamic integration calculations please have a look at the tag ML_LCOUPLE.

Related Tags and Sections

ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_RCOUPLE

Examples that use this tag