[CP2K-user] [CP2K:16468] Energy Fluctuations Without Convergence

[timw...@hotmail.com]

Dear Thomas,

Thanks for your suggestion! I changed the alpha value to 0.1, and the 
energy did become less fluctuating. However, the status in the convergence 
check still showed NO for all four parameters after 21 optimization steps 
(as shown below). Does it mean that I need to lower the alpha value 
further? Or will it become YES in the end even if I don't change the alpha 
value anymore?

Best regards,
Tim

On Sunday, January 16, 2022 at 1:29:44 PM UTC-5 tkuehne wrote:

> Dear Tim, 
>
> your alpha value is definitely too large, try 0.1 or smaller. 
>
> Best, 
> Thomas
>
> Am 14.01.2022 um 22:53 schrieb timw... at hotmail.com <timw... at hotmail.com>:
>
> Dear CP2K Users,
>
> I'm running a geometry optimization for Ni(111) containing 288 atoms. 
> However, the energy seems to fluctuate a lot, and the system does not tend 
> to converge. Could someone give me some advice on what I can do in this 
> case? My input and output files are attached below. Thanks!
>
> Best regards,
> Tim
>
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> .
> <input.xyz><Ni_111-pos-1.xyz <http://ni_111-pos-1.xyz>><input.cp2k>
> <output.cp2k>
>
>
>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>

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