[CP2K-user] [CP2K:11374] Crystal Structure Occupancy in CIF

[Salman Naeem]

Dear Prof. Hutter

 we come to conclusion to use only the primitive cell in CP2K.

I was of the view that CP2K might also do some probabilistic
calculations 😆 so it requires both element.

Regards
Dr. Salman Naeem Khan

On Wed, Mar 6, 2019 at 2:20 PM <hut... at chem.uzh.ch> wrote:

> Hi
>
> Yes, you are missing something. Please read up on the meaning of
> occupancy in the CIF file.
> For creating a functional XYZ file you need to start with an
> 'undoped' crystal and then replace/delete atoms.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "snkhan"
> Sent by: cp... at googlegroups.com
> Date: 03/05/2019 07:21PM
> Subject: [CP2K:11372] Crystal Structure Occupancy in CIF
>
> Dear CP2Ker
>
> I am simulation a ferrite by converting the Cif into XYZ using mercury.
> The number of dopant that replace the Fe is quantified in CIF by the term
> OCCUPANCY.  The equivalent XYZ file have the dopant and the Fe at the same
> location that does not make sense.
>
> Do i need to manually modify the XYZ file or i am missing something.
>
> Thanks
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