[CP2K-user] [CP2K:16908] Re: GEO_OPT a C3N4 structure can not get a reasonable structure

[Marcella Iannuzzi]

Dear Chong

>From the instructions in the input that you provided the coordinates are 
replicated in XY, but the Poisson solver is not periodic.
Moreover the CELL dimensions do not replicate correctly the coordinates. 

Regards
Marcella

On Monday, May 2, 2022 at 10:30:56 AM UTC+2 wang52... at gmail.com wrote:

> Hi all,
> when I optimized a C3N4 structure with xy and  xyz periodic, the resulting 
> structure collapses and becomes chaotic，can not get a reasonable result. 
> But the results optimized with Vasp seemed reasonable, did not appear 
> similar problem. How could I improve  that ?
>
> Best 
> Chong[image: cp2k.png][image: vasp.png]
>

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