[Wien] Partially Occupied Wyckoff site

Farshad Nejadsattari fneja083 at uottawa.ca
Mon Jun 1 15:48:10 CEST 2015


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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