[CP2K-user] [CP2K:20642] Large displacement in atomic position of atoms of MgO(100) layer

[Naina Sethi]

Dear All,
I am a new user of CP2K. I am trying to study the adsorption of molecules 
on MgO(100) surface. I made an input to optimize a MgO(100) slab consisting 
of four layers with bottom two layers relaxed. However, after the 
subsequent optimization run, i noticed that the atomic positions of O and 
Mg atoms from first two layers changes a lot. So, my doubt is, whether this 
happens due to the fact that i am performing geometry optimization(GEO_OPT) 
and not cell_opt? 
Please have a look at the input and let me know if I am making any mistake?

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