force_matching and core/shell

Wei Lai wei.w... at gmail.com
Fri Nov 17 06:26:04 CET 2017


Dear cp2k users and developers,

I had a question regarding the force_matching with a core/shell force field 
and reference force file that only contains core forces, e.g. from a core 
only force field or DFT.  The core/shell force field will calculate all 
core and shell forces.  How do I tell the code only to optimize the 
difference of core forces between force field and reference?

Thanks, Wei
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