[CP2K-user] [CP2K:20851] Re: ScF is a convergent trend, but rebound in Ni(111)Optimization.

[冷对万夫]

Dear Marcella
After taking your suggestion, I changed the crystal plane to five layers
and then increased the SCF step size as well. But the situation hasn't
improved yet, here are the input files and output files. Please take your
free time to help see if there are any other revisions that need to be made.

Thanks.

在 2024年11月2日星期六，冷对万夫 <l13douma at gmail.com> 写道：

> 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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>

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