[CP2K-user] [CP2K:13301] COF cell optimize exploded

[Linfeng Gan]

Hi Yingchun,
I don’t think decrease the EPS_DEFAULT value would significantly help to 
solve the explosion problem. Normally, a CUTOFF of 1200 is definitely too 
large for a system that only have CHO elements. As I posed above 600Ry 
seemed was a not bad choice, right. But it didn’t work. I would try a 
calculation with EPS_DEFAULT of 1.0e-14 a few days later. I don’t have time 
and resources right now. And I will pose results to let you know. 


On Saturday, May 16, 2020 at 2:26:45 AM UTC+8, Yingchun Zhang wrote:
>
> Hi Linfeng,
>
> can you test the cutoff with EPS_DEFAULT of 1.0e-12 or 1.0e-14?
> based on my experience, a cutoff of 1200 is too large for DZVP and CHO 
> systems;
>
> Best,
> Yingchun
>
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