[CP2K-user] Energy Fluctuations in Geometry Optimization

[ASSIDUO Network]

If I'm not mistaken, I think your structure is too far away from the 
optimized geometry. Your best bet would probably be to get the best 
structure possible before starting the geometry optimization.

This is true because I see the following in your output file:
At the 50th cycle your convergence criterion is around 0.9, nowhere near 
1.0E-07, and you also get a message of "SCF run NOT converged".

I don't really see any issues with the flags you chose, so I think your 
issue is probably with the structure. The same thing happened to me the 
other day.
On Saturday, February 27, 2021 at 7:15:49 PM UTC+2 ti... at hotmail.com 
wrote:

> Dear CP2K Users,
>
>
> I'm trying to run a geometry optimization for CoF2 (110) slabs, but the 
> energy does not seem to decrease. Instead, it fluctuates a lot and 
> sometimes increases significantly. I already used BFGS as the optimizer, 
> and the eps_scf was set to 10^(-7). I'm wondering if anyone knows how to 
> deal with such a problem. My input file, the generated xyz file, and the 
> output file are attached below.
>
> Thanks in advance!
>
>
> Best regards,
> Xiao
>
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