[CP2K-user] [CP2K:19549] MOF optimization

[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.

But, the computation time is very long and the convergence is not good.

Please advise about the cp2k simulation method and input file.

The input files have been attached below.


Many thanks,
K.AK

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