[CP2K-user] [CP2K:21855] Re: Guidance needed: Creating coordinate file for CP2K (1D MOF adsorption study)

[Johann Pototschnig]

CIF files can be used:
https://github.com/cp2k/cp2k/blob/0fcd32efd1d5087afd02d06eea703ae7f9d13e2b/tests/SE/regtest-3-2/Periclase_2.inp

You can create larger cells via MULTIPLE_UNIT_CELL
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.MULTIPLE_UNIT_CELL

For periodicity you need the keywords:
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL.PERIODIC
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html#CP2K_INPUT.FORCE_EVAL.DFT.POISSON.PERIODIC

best, 
Johann

On Wednesday, September 24, 2025 at 5:46:06 PM UTC+2 kinza fatima wrote:

> Hello everyone,
>
> I am currently working with a 1D MOF system and need to calculate its 
> adsorption energy with a drug molecule using CP2K. My previous experience 
> has been mainly with Gaussian and GaussView, so I am new to CP2K and 
> periodic systems.
>
> At the moment, I have the CIF file of the MOF. I am unsure how to 
> correctly create the supercell and maintain periodic boundary conditions. 
> If I generate a supercell in VESTA, I don’t know how to proceed afterward. 
> For example, should I be removing atoms or layers, or is there a standard 
> workflow I should follow?
>
> Any guidance, references, or step-by-step advice on preparing the input 
> coordinates for CP2K would be greatly appreciated.
>
> Thank you in advance for your help!
>
> Best regards,
> Kinza

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