[CP2K-user] [CP2K:19581] SCF convergence of PBC

[K.AK]

Dear experts,

I asked the same question in an earlier email.

Now, I performed MOF structure optimization by cp2k software. 
I have performed the calculations under the default periodic conditions of 
the attached input file.But, SCF did not converge. 

I changed OT from default to PRECONDITIONER FULL_SINGLE_INVERSE.
The SCF convergence did not change before and after. 

Could you advice me what I should modify in the input file? Should I change 
the cell structure and how do I modify it?

The input and output files have been attached below.

Many thanks,
K.AK.

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