[Wien] Partially Occupied Wyckoff site

[Pascal Boulet]

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
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