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

[wabeck wabeck]

Hello, everyone

Again, I have the same problem.(
https://groups.google.com/forum/#!topic/cp2k/7BowuTmql0M)
In previous case, I optimized Cr3+ & Fe2+ lattice, and it worked well when 
I changed to proper multiplicity.
This time, I try to optimize Zn2+ & Fe2+ lattice,
and I think the multiplicity is not the problem in this case.

Well, I changed the number of K because of electrical neutrality.
Is the number of potassium relevant, by any chance?
If so, what should I set the coordination?

Thanks for your attention.



---------------------
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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