[CP2K-user] [CP2K:17313] Re: MOF cell optimization

Lei Chen lei.chen.bty038 at gmail.com
Wed Jul 13 07:09:24 UTC 2022

the input file is here

On Wednesday, 13 July 2022 at 08:01:02 UTC+1 Lei Chen wrote:

> 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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