[CP2K-user] Cores used in geometric optimisation of Benzene

[Matt W]

Ah, well you need to put it in a much bigger box then. 10x10x10 A minimum. 
There are more things to do to get a truly isolated molecule, but that 
would give you 95%. I suspect that might fix some of the problems you have.

Matt

On Friday, June 28, 2019 at 5:35:10 PM UTC+1, Stuti Vora wrote:
>
> Hi Matt, 
>
> Well, I think its running currently, is there anyway I can check if its 
> not?
> Also, its not a crystal, just a simple molecule.
>
> Stuti
>
>
>>>
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