[CP2K-user] [CP2K:18506] Something unusual happened in my SCCS calculation

['Janson Shi' via cp2k]

Dear sir,

Many thanks for your response that inspires me a lot
在2023年3月1日星期三 UTC+8 16:52:36<Krack Matthias> 写道：

> Hi Janson
>
>  
>
> I would say that nothing «unexplainable” happened, just read the CP2k 
> output. CP2K informs you that the “SCCS iteration cycle did not converge in 
> 200 steps”. This happened already in the first SCF iteration step and thus 
> everything thereafter becomes unreliable. The reasons for convergence 
> failure can be manifold. Firstly, you should ensure that your system 
> converges safely without SCCS activated. Then you can switch on the 
> implicit solvent.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *'Janson Shi' via cp2k <cp... at googlegroups.com>
> *Date: *Wednesday, 1 March 2023 at 05:28
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18504] Something unusual happened in my SCCS calculation
>
> Dear sir, 
>
>  
>
> I have used the SCCS model to calculation my COF+H2O system. However, as 
> shown in the picture, something unexplainable happened in my calculation. 
> The corresponding files have been attached, please give me some 
> instructions to solve the problem.
>
>  
>
> Really appreciate your help all the time!
>
>  
>
> Best regards,
>
> Janson Shi
>
> -- 
> 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.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/09a5116e-0131-4665-9b6c-8cee12997aden%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/09a5116e-0131-4665-9b6c-8cee12997aden%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
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/2e2fef83-5890-46d6-aab0-4b14c53a8c6bn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230301/4772c03a/attachment.htm>