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Dear Farshad,<br>
As mentionned by Pascal you must use a supercell. <br>
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:<br>
- 1Li and 7 Fe, i.e. occupations of 0.125/0.875<br>
- 2Li and 6Fe, i.e. occupations of 0.25/0.75<br>
- 3Li and 5Fe, i.e. occupations of 0.375/0.625<br>
- 4Li and 4Fe, i.e. occupations of 0.5/0.5<br>
- 5Li and 3Fe, i.e. occupations of 0.625/0.375<br>
- 6Li and 2Fe, i.e. occupations of 0.75/0.25<br>
- 7Li and 1Fe, i.e. occupations of 0.125/0.875<br>
<br>
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. <br>
Then you will have to test different atomic arrangements to insure
that you have no artificial results due to some non-realistic
ordering. <br>
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. <br>
<br>
Cheers<br>
Xavier<br>
<br>
<br>
<div class="moz-cite-prefix">Le 01/06/2015 15:48, Farshad
Nejadsattari a écrit :<br>
</div>
<blockquote
cite="mid:CAODQd2AfWSE4qj4OmtWayz5mjw3h=DHjS149K4eqy5vo-PF3Wg@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Wien2k community,
<div><br>
</div>
<div> I am working on an Iron Selenide superconductor with a
formula (Li0.8Fe0.2)OHFeSe. The 5 Wyckoff positions are given
below:</div>
<div><br>
</div>
<div><img src="cid:part1.00060507.05020606@univ-rennes1.fr"
alt="Inline image 1" height="143" width="381"><br>
</div>
<div><br>
</div>
<div>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).</div>
<div><br>
</div>
<div>your assistance is truly appreciated. </div>
</div>
<br>
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<br>
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