[CP2K-user] [CP2K:22001] Re: Tabulated external force potential

[Johann Pototschnig]

It is possible to give an external field via cube file or function: 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/EXTERNAL_POTENTIAL.html

Johann

On Wednesday, December 10, 2025 at 3:32:12 PM UTC+1 Ioachim Dusa wrote:

> Thanks, I was looking more for an option where I can specify the absolute 
> coordinates instead of the absolute distance. I am looking to implement a 
> complicated form of a confining potential V(z), where the atoms should 
> experience it only in the z-direction, for example. 
>
> Could that be done? 
>
> Ole Schütt schrieb am Mittwoch, 10. Dezember 2025 um 13:59:50 UTC:
>
>> This might be what you're looking for:
>>
>>
>> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/TABPOT.html
>>
>> -Ole
>>
>> On Wednesday, December 10, 2025 at 2:47:58 PM UTC+1 ioach... at gmail.com 
>> wrote:
>>
>>> Dear CP2K community, 
>>>
>>> I was wondering whether it is possible to specify an external potential 
>>> for the force and energy evaluation dependent on the atomic positions using 
>>> a tabulated file. FORCE_EVAL/EXTERNAL_POTENTIAL does not seem to have this 
>>> option; only FUNCTION for which the analytical form is needed, which in my 
>>> case is too complex to implement in the input file. Are there any 
>>> workarounds? 
>>>
>>> Thank you very much for your help!
>>>
>>

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