[CP2K-user] [CP2K:16474] Energy Fluctuations Without Convergence

[Thomas Kühne]

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 <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 <applewebdata://EAD3F2B7-934E-4BF4-AFFE-FF9369B8FB78>>:
>> 
> 
>> 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
>> 
> 
>> -- 
>> You received this message because you are subscribed to the Google Groups "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com <applewebdata://EAD3F2B7-934E-4BF4-AFFE-FF9369B8FB78>.
>> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/91bc2d9b-5559-4e92-ab6f-4be3f2225393n%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/91bc2d9b-5559-4e92-ab6f-4be3f2225393n%40googlegroups.com?utm_medium=email&utm_source=footer>.
>> <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 <applewebdata://EAD3F2B7-934E-4BF4-AFFE-FF9369B8FB78>
> +49/(0)5251/60-5726 <tel:+49%205251%20605726>
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com <mailto:cp2k+unsubscribe at googlegroups.com>.
> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f4b636f1-8f1d-466a-a750-6aa7a2821270n%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/f4b636f1-8f1d-466a-a750-6aa7a2821270n%40googlegroups.com?utm_medium=email&utm_source=footer>.
> <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
+49/(0)5251/60-5726

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/50F8703F-A7FC-468D-916C-B0A0DADF3933%40gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220120/5e2de654/attachment.htm>