[CP2K-user] [CP2K:17362] Re: CO2 adsorption on Ni111

[Marcella Iannuzzi]

Hi

Even if it is only a test, such a small metallic system calculated only at 
Gamma is going to be problematic.
If the wave function optimisation converges, it is going to give rather 
inaccurate results.
There is an inconsistency between functional (PBE) and reference functional 
for D3 (revPBE)
Ni might be difficult to handle due to magnetism.
The number of added MOS depends on the system size (i.e., density of states 
in the few eV above Fermi) and smearing temperature.  Tuning BETA might 
become necessary for hardy converging systems, but you should test first. I 
find that ALPHA 0.18 is large.

Regards
Marcella

On Friday, July 22, 2022 at 10:00:40 PM UTC+2 eore... at gmail.com wrote:

> Dear all,
>
> I'm absolutely new with Cp2k.
>
> The attached input was built as a test for a more realistic metal slab (4 
> layers with only the botton two ones frozen). But, before that, several 
> questions arose?
>
> 1) Is the size of the &CELL correct?
> 2) Are the BASIS_SET and POTENTIALS adequate?
> 3) Should I increase/decrease the amount of ADDED_MOS?
> 4) Should I include the BETA value in &MIXING? If yes, is the value 
> correct?
> 5) Is NBROYDEN equals to 15 ok?
> 6) I guess there is no problem with ELECTRONIC_TEMPERATURE equals to 500K, 
> rigth?
> 7) Do I need XC_GRID?
>
> Any clarification on these points will be highly welcomed.
>
> Thanks in advance.
>

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