[CP2K-user] [CP2K:16857] Energy Fluctuations Without Convergence

[Tim Wang]

Hi Yike,

I attached my input and output files below. I set the initial guess to restart because for my simulation, it has 288 atoms, and the job cannot complete in the time I requested. For the first run, I think atomic and restart are the same since in the CP2K manual, it says "ATOMIC if not present". For the multiplicity, I just did a preliminary test to see if CP2K can handle this large system or not (my friend cannot get convergence using VASP), but I agree that the multiplicity should be further optimized.

Best,
Tim

________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Yike Ye <yikeye019 at gmail.com>
Sent: Thursday, April 14, 2022 5:37 PM
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:16855] Energy Fluctuations Without Convergence

Hi Tim,

Is it possible for you to put your input and output on this chat? I tried to change α to 0.04 but it didn't work. My initial guess is atomic rather than restart. Also, I don't think the multiplicity in your input file should be set to 1 because that means on spin electron.

Best Regards

Yike

在2022年4月11日星期一 UTC+1 17:58:11<timw... at hotmail.com> 写道：
Hi Yike,

For me, the scf did converge.

Best,
Tim
________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Yike Ye <yike... at gmail.com>
Sent: Monday, April 11, 2022 11:55 PM
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:16837] Energy Fluctuations Without Convergence

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<http://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<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... at upb.de
+49/(0)5251/60-5726<tel:+49%205251%20605726>


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