[CP2K-user] [CP2K:20844] Re: ScF is a convergent trend, but rebound in Ni(111)Optimization.

[Marcella Iannuzzi]

Maybe 128 steps is still not enough.
Anyway, 3 Ni layers are few and I wouldn't be surprised if this model 
cannot reproduce the correct electronic properties. 

Regards
Marcella

On Thursday, October 31, 2024 at 1:54:18 PM UTC+1 l13d... at gmail.com wrote:

> Dear Marcella Iannuzzi
>
> Due to my email being restricted, I registered for Google Mail.I thought 
> the email was sent, but it was blocked.
> My problem is that optimizing SCF with nickel 111 does not converge. You 
> asked me if I had increased the step size.
> First,thanks for your letter. I have tried to set the SCF to 128 steps, 
> and I have also tried to change ALPHA to 0.05 and temperature to 3000k in 
> smear, but it is still in the current situation.
>
>
>

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