[CP2K-user] [CP2K:18741] Re: How to give charge on particular unit cell of mof

[filipe.t...@gmail.com]

Dear Garina

I think the -14 charge comes from the phenolate groups at the edge of your 
system. You have to either present the crystal cell (which is likely 
neutral), or you need to protonate those phenolate groups at the egde of 
the system.

I hope this helps.

On Thursday, April 27, 2023 at 6:37:04 AM UTC+1 GARIMA wrote:

> Hello everyone,
> Actually, I am struggling to make a unit cell of Fe2(DOBDC) MOF. How to 
> make a neutral unit cell? How to give charge?
> I am attaching the cif of the MOF and the unit cell I am creating. I 
> calculated charge of -14 on it even if I will saturate all the free 
> Carboxylate and phenolic positions. Is it accurate?
>
> Please help me
> Regards 
> Garima 
>

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