ML ICOUPLE: Difference between revisions
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Atom indices start with index 1 | Atom are ordered according to the {{FILE|POSCAR}} file and indices start with index 1. For thermodynamic integration calculations please have a look at the tag {{TAG|ML_LCOUPLE}}. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 21:45, 11 October 2021
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