[CP2K-user] SCF problem on single atom adsorption

[Stefano Ferrero]

Dear CP2K experts,

I have just started using CP2K and I would be really thankful if anybody 
can help me.
I have tried to run single point calculations of single atoms (H, O, N, C) 
and then geometry optimizations at PBE-D3 level of theory on a periodic ice 
slab.
I managed to optimize the adsorption of the Hydrogen atom without problems, 
therefore I just used the same input (making the required adjustments) for 
the optimization of the Oxygen atom but then some problems arose: the SCF 
procedure couldn't converge even after many cycles.
I am not very familiar with all the options that CP2K has. I just wanted to 
know if there is a particular set up for the SCF procedure (and for 
geometry optimizations), to use when working with single atoms and their 
relative adsorption on a non metallic system like an ice slab.
I'll attach the relevant files for the geometry optimization of the oxygen 
atom below.     
Thank you for your help!


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