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

[wabeck wabeck]

Dear Thomas

Well, I thought it too.
Actually, I received the input file from person who did previous research,
and it worked well at Fe3+&Fe2+ lattice(Prussian Blue).
Now I'm trying to compute at Cr2&Fe2+ and it doesn't work
although I just changed the transition metal.

Anyway, by changing multiplicity from 21 to 1, I hope it works well.

Thanks for your advice.


2020년 7월 22일 수요일 오후 2시 49분 32초 UTC+9, tkuehne 님의 말:
>
> Dear Wabeck, 
>
> MULTIPLICITY 21, really? 
>
> Greetings, 
> Thomas
>
> Am 21.07.2020 um 16:36 schrieb wabeck wabeck <ka... at gmail.com 
> <javascript:>>:
>
> 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.
>
>
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to c... at googlegroups.com <javascript:>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/754542c8-0dea-44fc-a158-19cc59421883o%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/754542c8-0dea-44fc-a158-19cc59421883o%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
> <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
> Germany
> td... at mail.upb.de <javascript:>
> +49/(0)5251/60-5726
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200722/baf9bacd/attachment.htm>