[CP2K-user] [CP2K:13648] optimize & not make bonds between host lattice and guest ions.

Thomas Kühne tku... at gmail.com
Tue Jul 21 19:19:40 UTC 2020

Dear Wabeck, 

MULTIPLICITY 21, really? 


> Am 21.07.2020 um 16:36 schrieb wabeck wabeck <kamak... at gmail.com>:
> 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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> <Cr+Fe.xyz><help_me.inp>

Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
tdku... at mail.upb.de

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