[Wien] Partially Occupied Wyckoff site

[Farshad Nejadsattari]

  Thank you Pascal for your kind response, I will try both ways to see what
I get.

regards,

Farshad

On Mon, Jun 1, 2015 at 10:03 AM, Pascal Boulet <pascal.boulet at univ-amu.fr>
wrote:

> Dear Farshad,
>
> There is no way but using a supercell with 100 of these sites populated
> with 81 Li atoms and 19 Fe atoms. Otherwise, you have to use an approximate
> model of the real structure.
>
> HTH
> Pascal
>
> Le 1 juin 2015 à 15:48, Farshad Nejadsattari <fneja083 at uottawa.ca> a
> écrit :
>
> Dear Wien2k community,
>
>   I am working on an Iron Selenide superconductor with a formula
> (Li0.8Fe0.2)OHFeSe. The 5 Wyckoff positions are given below:
>
> <image.png>
>
> My question is how can one include the Li/Fe1 contribution in the master
> case.struct file as the 3rd position is partially occupied by Lithium (81
> percent) and partially by Iron (19 percent).
>
> your assistance is truly appreciated.
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>
> --
> Pascal Boulet *- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE*
> Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen
> - 13013 Marseille
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
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>
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