SCCS Calculation does not converge

[Hasan Al-Mahayni]

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"):

&SCCS
METHOD 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.

[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

[Hasan Al-Mahayni]

Thank you for your advice, I will try that!

Hasan Al-Mahayni

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