[CP2K-user] [CP2K:19881] How to use KIND section with DeepMD potential

İsmail Eren ismaileren1992 at gmail.com
Tue Feb 6 13:04:01 UTC 2024


Dear all,

I am trying to run a cp2k calculation with trained potential from DeepMD.

I defined atoms, atom DeepMD potential file in &DEEPMD section.

Cp2k asks me  to location of basis set and potential file (Like GTH) in 
KIND subsection SUBSYS.

But example input file 
"https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-deepmd/DeePMD_W.inp" 
does not have the KIND for the atomic types.

What are your suggestions?

Thank you all!

Best regards

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