[CP2K-user] [CP2K:16909] Re: GEO_OPT a C3N4 structure can not get a reasonable structure

[chong wang]

thanks very much. I only paid attention to the periodic behind the cell, 
ignoring Poisson.

best wish to you
在2022年5月2日星期一 UTC+8 18:02:32<Marcella Iannuzzi> 写道：

> 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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