[CP2K-user] [CP2K:18799] Bulk nickel optimization cannot converge under specific multiplicity

[GENG YUAN]

Hi Matthias, 

I added k points (I tried two sets of k points: 2x2x1 & 3x3x2) to both 
cases (Multiplicity =1 &193) for my bulk Ni. I also played with different 
smearing temperatures (500 & 1000 & 1500 K) for each simulation with 
specified k points.

My simulations with Multiplicity = 1 always converged no matter what 
combination of settings, however, none of my simulations converged with 
Multiplicity = 193. Therefore, my current understanding is that the k 
points may not be the issue. What else do you think I can give a shot?

My inputs and outputs with k points & higher smearing temperature under 
multiplicity 1 & 193 are attached. 

Many thanks,
Sincerely,
Geng

在2023年5月4日星期四 UTC-4 11:50:11<Krack Matthias> 写道：

> Hi Geng
>
>  
>
> Did you try to add k points already, because you have bulk metal system?
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of GENG 
> YUAN <yuange... at gmail.com>
> *Date: *Thursday, 4 May 2023 at 17:36
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:18765] Bulk nickel optimization cannot converge 
> under specific multiplicity
>
> 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
>
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