[CP2K-user] [CP2K:16463] Energy Fluctuations Without Convergence

[Thomas Kühne]

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 <timwang98 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><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.kuehne at upb.de
+49/(0)5251/60-5726

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