[CP2K-user] [CP2K:16485] Energy Fluctuations Without Convergence

[Tim Wang]

Dear Thomas,

Thanks again! It finally converged after 64 optimization steps with all the criteria being YES.

Best regards,
Xiao Wang

________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Thomas Kühne <tkuehne at gmail.com>
Sent: Thursday, January 20, 2022 9:01 PM
To: 'Dorothea Golze' via cp2k <cp2k 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<http://hotmail.com> <timwang98 at hotmail.com<mailto:timwang98 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<http://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<http://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<tel:+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.kuehne at upb.de<mailto:thomas.kuehne at upb.de>
+49/(0)5251/60-5726


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