ML ICOUPLE: Difference between revisions
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[[Category:INCAR tag]][[Category:Machine | [[Category:INCAR tag]][[Category:Machine-learned force fields]] | ||
Latest revision as of 13:23, 8 April 2022
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 articles
ML_LMLFF, ML_LCOUPLE, ML_NATOM_COUPLED, ML_RCOUPLE