how to treat water atoms (Wat) in cif files of minerals

[DMITRII Drugov]

Dear CP2K community, 

I am trying to simulate the mineral/water interface and there are some Wat clusters files in the crystal of the mineral (inside the solid). I wonder how should I treat them in CP2K?

Should I manually create H2O molecules in Avogardo to substitute all Wat atoms or there is a better way to process to simulation?

Here I attached a screenshot from the Vesta and cif file for the slab.

I would really appreciate your expert opinion on this matter.

Best regards,

Dmitrii

[ABDELILAH AYAD]

BONJOUR

EST CE QUE TU AS TROUVER DES RESULTAS 

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[DMITRII Drugov]

Not yet. I just manually added hydrogens to these W atoms and still work on the geometry optimisation.

I am not sure whether it will work.