[CP2K-user] [CP2K:16248] SCF convergence issue

[Thomas Kühne]

Dear Hongyang, 

this is because you 1st start optimization step 1 from a preconverged WF 
and maybe 2nd that the structure already entails less stress … 

Best, 
Thomas

> Am 16.11.2021 um 02:34 schrieb ma455... at gmail.com <ma455173220 at gmail.com>:
> 
> Dear Thomas,
> 
> Thanks for your reply. But the weird thing is even though the first ionic step cannot converge within 128 cycles at all, the second ionic step can quickly converges within 15 cycles. I'm curious what results in this phenomenon?
> 
> Regards,
> Hongyang
> 
> 在2021年11月16日星期二 UTC+11 上午3:21:19<tkuehne> 写道：
> Dear Hongyang, 
> 
> your mixing values are too optimistic for your system, e.g. ALPHA is too large. 
> Anyhow, I would suggest to switch to OT. However, you have to be aware that 
> irrespective of all that what you are attempting is a seriously expensive 
> calculations that potentially would entail a rather large number of geometry 
> optimization steps. Hence, I would rather start with s.th <http://s.th/>. smaller first … 
> 
> Best, 
> Thomas
> 
> 
>> Am 14.11.2021 um 23:19 schrieb ma455... at gmail.com <http://gmail.com/> <ma455... at gmail.com <applewebdata://3DE1D98C-4E13-4D78-9F50-0524C2371DDD>>:
>> 
> 
>> Hi all,
>> 
>> I'm a newbie in using cp2k. When I did a geometry optimization, I found that the first ionic step took 128 steps but still didn't converge at all. However, when it came to the second inoic step, the convergence was significantly faster (converged within 15 cycles). I'm wondering what causes this issue and are there any ways to improve the convergence behavior of the first ionic step?
>> 
>> Thanks & Regards,
>> Hongyang 
>> 
> 
>> -- 
>> 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://3DE1D98C-4E13-4D78-9F50-0524C2371DDD>.
>> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/72105c1e-f3bb-4406-a1af-68a747bb89ecn%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/72105c1e-f3bb-4406-a1af-68a747bb89ecn%40googlegroups.com?utm_medium=email&utm_source=footer>.
>> <cp2k-out.txt><cp2k-inp.txt>
> 
> 
> 
> ==============================
> 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://3DE1D98C-4E13-4D78-9F50-0524C2371DDD>
> +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/7ca0e814-a695-4cd1-a69a-ee7e3f7b9d11n%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/7ca0e814-a695-4cd1-a69a-ee7e3f7b9d11n%40googlegroups.com?utm_medium=email&utm_source=footer>.



==============================
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/13B08BE4-7001-4753-BF20-2EEDF861EAA1%40gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211117/dc8b882b/attachment.htm>