How to use KIND section with DeepMD potential

[İsmail Eren]

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

[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

[İsmail Eren]

Dear Saleh,

Thank you for your reply. Initially, I tried without KIND subsection and only with COORD and TOPOLOGY,  but cp2k gave me an error with stating that KIND subsection is missing.

Best regards

6 Şubat 2024 Salı tarihinde saat 17:50:24 UTC+1 itibarıyla Muhammad Saleh şunları yazdı: