[CP2K-user] [CP2K:16360] Re: Convergence problems on a B3LYP geometry optimisation of an heme group

[mdsimula...@gmail.com]

Let it keep going...you may have started from a geometry that was far from 
a stationary point.

On Wednesday, December 1, 2021 at 4:44:20 AM UTC-5 salome.ll... at gmail.com 
wrote:

> Dear all, 
>
> I am running a geometry optimisation of a heme group bound to different 
> ligands and the calculation runs just fine but it fails to converge. I get 
> as close as 2 convergence check accomplished, but I have restarted the 
> calculation 4 times already and it doesn't seem to improve anything. 
>
> Could you help me sort this out? 
>
> Thank you very much in advance, 
>
>
> Salomé
>

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