ML FF: Difference between revisions

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It is needed to run calculations using force fields only ({{TAG|ML_FF_ISTART}}=2).
It is needed to run calculations using force fields only ({{TAG|ML_FF_ISTART}}=2).


A knewly created force field with {{TAG|ML_FF_ISTART}}=0 or {{TAG|ML_FF_ISTART}}=1 is written to the {{TAG|ML_FFNCAR}} file. This file has to be copied or moved to {{TAG|ML_FFCAR}} for a force field only calculation.  
A knewly created force field with {{TAG|ML_FF_ISTART}}=0 or {{TAG|ML_FF_ISTART}}=1 is written to the {{TAG|ML_FFNCAR}} file. This file has to be copied or moved to {{TAG|ML_FF}} for a force field only calculation.  


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[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]][[Category:VASP6]]
[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Input Files]]

Revision as of 10:38, 30 January 2020

This file contains the force field information.

It is needed to run calculations using force fields only (ML_FF_ISTART=2).

A knewly created force field with ML_FF_ISTART=0 or ML_FF_ISTART=1 is written to the ML_FFNCAR file. This file has to be copied or moved to ML_FF for a force field only calculation.