Guidance needed: Creating coordinate file for CP2K (1D MOF adsorption study)

[kinza fatima]

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

[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