[CP2K-user] [CP2K:16229] SCF convergence issue

[Thomas Kühne]

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 <ma455173220 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
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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