[CP2K-user] [CP2K:18765] Bulk nickel optimization cannot converge under specific multiplicity

[GENG YUAN]

Hi Matthias, 

Many thanks for your advice, yes, I tried higher temperature at 1000 and 
1500 K for both cases. 

Still, the optimization with default value of multiplicity (1) could 
converge at either 1000K or 1500K, but it couldn't converge with 
multiplicity of 193 under these higher temperatures.

Should I try much higher temperatures or please let me know if you have any 
other thought.

Sincerely,
Geng

在2023年5月4日星期四 UTC-4 03:11:14<Krack Matthias> 写道：

> Hi
>
>  
>
> Did you try already a larger smearing temperature than 500 K?
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of GENG 
> YUAN <yuange... at gmail.com>
> *Date: *Wednesday, 3 May 2023 at 20:03
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18760] Bulk nickel optimization cannot converge under 
> specific multiplicity
>
> Dear all,
>
>  
>
> I am trying to optimize a bulk nickel with 96 atoms. As Ni is supposed to 
> be ferromagnetic, I performed the optimization with a multiplicity of 
> 96*2+1=193 but the energy couldn't converge within 500 SCF steps. However, 
> I found that it could converge if I only change the multiplicity to its 
> default value (1). 
>
>  
>
> My inputs and outputs for both cases are attached, the only difference 
> between these two cases is the multiplicity in the input file (one is 1 
> while the other is 193). I am wondering why the optimization couldn't 
> converge with the specific multiplicity and I would appreciate any ideas on 
> how to figure out this issue.
>
>  
>
> Many thanks,
>
> Geng
>
> -- 
> 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/8c533b46-b7bd-469b-8e31-4b6558f7dd13n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/8c533b46-b7bd-469b-8e31-4b6558f7dd13n%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/1ec0b12b-8c7c-4712-99ee-9aab7ea89dfbn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230504/e3d79f11/attachment.htm>