[CP2K-user] [CP2K:16234] SCF convergence issue

[ma455...@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. smaller first 
> … 
>
> Best, 
> Thomas
>
> Am 14.11.2021 um 23:19 schrieb ma455... at gmail.com <ma455... at gmail.com>:
>
> 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 
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
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