[CP2K-user] Wrong position of copper atom when calculating CO2 adsorption

[yulei wang]

Hi,

I'm trying to calculating CO2 adsorption on Cu(111) Surfaces. I use 
implicit poisson solver to explore the influence of electric fields. But 
there are some very strange results. The copper atom in the top layer and 
under the C and O atom always fly off the surface of the structure. Which 
make the CO2 cannot be adsorbed on the surface. The location of the copper 
atom is really strange, so I want to ask is that normal (from some papers, 
I find CO2 should be adsorbed and Cu atom should not fly off, like the 
picture) . 

[image: from paper.png] <about:invalid#zClosurez>
 I attached my input file and the result I got. And how can I modify my 
input file to avoid this situation and get a reasonable result. 

Please give me some help. Thanks for your attention.


Best Regards,
Yulei Wang
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