[CP2K-user] [CP2K:19883] Re: How to use KIND section with DeepMD potential

[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:

> 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
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/532377da-234d-4560-874b-05b701f34549n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240206/7037ffd3/attachment.htm>