[Wien] Partially Occupied Wyckoff site

[Farshad Nejadsattari]

Thank you dear Xavier for your kind assistance.

regards,

Farshad

On Mon, Jun 1, 2015 at 1:11 PM, Xavier Rocquefelte <
xavier.rocquefelte at univ-rennes1.fr> wrote:

>  Dear Farshad,
> As  mentionned by Pascal you must use a supercell.
> For instance, if you use a small supercell with 2a x 2b x c, you will have
> 8 positions for the 2a site. In such a sitiuation you will be able to do
> the following occupation:
> - 1Li and 7 Fe, i.e. occupations of 0.125/0.875
> - 2Li and 6Fe, i.e. occupations of 0.25/0.75
> - 3Li and 5Fe, i.e. occupations of 0.375/0.625
> - 4Li and 4Fe, i.e. occupations of 0.5/0.5
> - 5Li and 3Fe, i.e. occupations of 0.625/0.375
> - 6Li and 2Fe, i.e. occupations of 0.75/0.25
> - 7Li and 1Fe, i.e. occupations of 0.125/0.875
>
> For such a small supercell the chemical composition closer than the
> experimental one is 2Li and 6Fe, i.e. 25% of Li and 75% of Fe.
> Then you will have to test different atomic arrangements to insure that
> you have no artificial results due to some non-realistic ordering.
> The present supercell is certainly too small but it can be a good starting
> point to feel the related physics and it depends on the property you are
> looking for.
>
> Cheers
> Xavier
>
>
>
> Le 01/06/2015 15:48, Farshad Nejadsattari 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: Inline image 1]
>
>  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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