[CP2K-user] [CP2K:18686] Re: SCCS Calculation does not converge

[chaizi...@gmail.com]

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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