[CP2K-user] [CP2K:18687] Re: SCCS Calculation does not converge

[Hasan Al-Mahayni]

Thank you for your advice, I will try that!
Hasan Al-Mahayni


On Thu, Apr 20, 2023 at 10:48 AM chaizi... at gmail.com <
chaiziwei2009 at gmail.com> wrote:

> Hi  Hasan,
>
> Based on my old calculations, a small enough ALPHA (e.g. 0.1) in the
> MIXING section would be helpful for the convergence of a metal slab system
> (with or without implicit solvent).
>
> I wish it will help a bit.
>
> Kind regards,
> Ziwei
>
> 在2023年4月20日星期四 UTC+2 00:58:28<Hasan Al-Mahayni> 写道：
>
>> Hello Everyone,
>>
>> I have a system of 4 layers of copper (a simple slab). I want to include
>> solvation effects implicitly in my system. For now, just water as an
>> electrolyte.; so I want all default settings. I added the following texts
>> in my input file ( see attached "cp2k.inp"):
>>
>>
>>
>> *&SCCSMETHOD ANDREUSSI &END SCCS*
>>
>> I attach the output file ("RESULTS"). My problem is that the SFC is not
>> converging after many runs ~16 Opt. steps. Does anyone know what I can
>> change to make it converge. Any help would be super useful! :)
>>
>> Thanks,
>>
>> Hasan.
>>
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