[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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