[CP2K-user] [CP2K:19660] MOF optimization

[K.AK]

Dera cp2k users, 

I simulate MOF cell optimization by periodic boundary DFT.
MOF Structural data were converted by VESTA software.
The SCF converges well, but the output structure differs significantly from 
the original input file. It was also observed that the atoms are 
unnaturally far apart.

We considered that the calculation settings in the input file werer not 
appropriate, but we would appreciate it if you could tell us how to 
modified  the input file.

Please advise about the  input setting.

The input and structure files have been attached below.


Many thanks,
K.AK

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