How to implement Metadynamics

Queries about input and output files, running specific calculations, etc.


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jonathan_lahnsteiner2
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Re: How to implement Metadynamics

#16 Post by jonathan_lahnsteiner2 » Tue Jul 01, 2025 9:59 am

Dear Mo,

I checked your input tags. You are setting ML_MODE=refit which is correct. But then you are also setting ML_ISTART = 2 which activates production mode and overwrites the ML_MODE tag. Therefore no ML_FFN file will be generated. In principle the ML_ISTART tag should not be used any more and will be replaced by ML_MODE tag.
Moreover the tag ML_FFNAME = ML_FFN does not exist in vasp. The generated ML_FF file will automatically be called ML_FFN by vasp.

All the best Jonathan


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