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

[wabeck wabeck]

Dear Thomas

Oh my...
Now I understand what you say.
So, you mean, in this case, I should set multiplicity 13.
yes, you are right. I didn't realize that point.
I really appreciate you.

2020년 7월 22일 수요일 오후 4시 23분 55초 UTC+9, wabeck wabeck 님의 말:
>
> 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>:
>>
>> 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
>> Germany
>> td... at mail.upb.de
>> +49/(0)5251/60-5726
>>
>>
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