[CP2K-user] [CP2K:19882] Re: How to use KIND section with DeepMD potential

[Muhammad Saleh]

Dear Eren

I'm not sure if this will help but as far as I understand, KIND mostly for 
QM calculation for instance if you set METHOD as DFT. The detail is here: 

https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html


,while in the example of Deepmd, the method is FIST, which is classical 
molecular dynamics, where the deepmd potential itself is the "force field.".
Do you try to use the example as it is, except for the COORD and 
POT_FILE_NAME? 

if you still encounter the problem, you can try it with I-PI first. Good 
luck

Best
MuS


On Tuesday, February 6, 2024 at 2:04:01 PM UTC+1 İsmail Eren wrote:

> 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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