[CP2K-user] [CP2K:18730] How to give charge on particular unit cell of mof

GARIMA bangar263 at gmail.com
Thu Apr 27 05:37:04 UTC 2023


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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