[CP2K-user] optimize & not make bonds between host lattice and guest ions.

[wabeck wabeck]

Hello, everyone

I'm trying to optimize the structure of host lattice and guest ions.
When I compute it, they always make bonds.
Well, I don't want the lattice to make bonds with guests.
because the guests should be just captured in the lattice.
Also, each length of lattice(x, y, z axis) is largely different because of 
those bonding.

I've already tried to fix atoms, but as you know, it is not a fundamental 
solution
because their coordination should be changed by optimization.

I attached my input file, and coordination which I got after optimization.



Are there any options not to make bonds between host lattice and guests 
which I can try?



Thanks for your attention.


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