[CP2K-user] [CP2K:16837] Energy Fluctuations Without Convergence

[Yike Ye]

Hi Tim,

Did your scf converge? I also calculated Ni(111) slab and it can converge 
by changing the criteria but the scf didn't converge after even 500 steps.

Best Regards

Yike

在2022年1月22日星期六 UTC 22:32:29<timw... at hotmail.com> 写道：

> Dear Thomas,
>
> Thanks again! It finally converged after 64 optimization steps with all 
> the criteria being YES.
>
> Best regards,
> Xiao Wang
>
> ------------------------------
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Thomas Kühne <tku... at gmail.com>
> *Sent:* Thursday, January 20, 2022 9:01 PM
> *To:* 'Dorothea Golze' via cp2k <cp... at googlegroups.com>
> *Subject:* Re: [CP2K:16474] Energy Fluctuations Without Convergence 
>  
> Dear Tim,  
>
> this is to say that your SCF to compute the electronic structure incl. 
> total energy and most importantly the forces is converging. 
> Your geometry optimization loop, however, has just completed 21 iterations 
> and is not converged as yet. For CG and BFGS all 
> criteria must be YES in order to complete your geometry optimization. 
> However, LBFGS may be fast converging, but I am not 
> sure if they rely on the same criteria and not on the WANTED* criteria. 
>
> Best, 
> Thomas
>
> Am 19.01.2022 um 05:27 schrieb timw... at hotmail.com <timw... at 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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> .
> <Convergence Check.PNG>
>
>
>
>
> ==============================
> 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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> .
>

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