[CP2K-user] [CP2K:19589] PBC setting

[K.AK]

Dear experts,

I try to optimize MOF structure by performing periodic DFT calculations. 

I have performed the calculations under the periodic conditions of the 
attached input file.

Unit cell of selected MOF included over 2000 atoms.
I would like to simulate MOF fragment of 42 atoms written in cif file.

But, I do not fully understand PBC in DFT.
I would like to determine the structure settings and cell size when 
performing PBC calculations.

Please advise about the setting about structure or cell whien performing 
PBC.

The cif files have been attached below.


Many thanks,
K.AK

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