[CP2K-user] [CP2K:17312] MOF cell optimization

[Lei Chen]

Hi there,

 I’m doing the cell optimization of phthalocyanine-based MOF structure and 
I found that result is quite different from the literature. Here is the 
result I got and the one in some paper.[image: Screenshot 2022-07-13 
075722.png]

[image: Screenshot 2022-07-13 075741.png]

It looks that the one I optimized using cp2k shows some twist and is not 
perfect planar structure. I think it should be the problem of parameter 
setting. But I get similar structure after increasing the convergence 
criterion and changing optimizer. So I want to check if there is any other 
prime parameter that affect the structure optimization result? here is the 
parameter in the paper using vasp and my input file of cp2k is attached:

[image: Screenshot 2022-07-13 075807.png]

Thanks for your help and any suggestion.

 

Sincerely

 

Lei Chen

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