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

[冷对万夫]

Thank you again and wish you a happy life. I will try increasing the number
of atomic layers and SCF step size. We may need your help in the future.

在 2024年11月1日星期五，Marcella Iannuzzi <marci.akira at gmail.com> 写道：

> 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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