<div dir="ltr"><div>Thank you dear Xavier for your kind assistance.</div><div><br></div><div>regards,</div><div><br></div><div>Farshad</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jun 1, 2015 at 1:11 PM, Xavier Rocquefelte <span dir="ltr"><<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank">xavier.rocquefelte@univ-rennes1.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
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<span class="HOEnZb"><font color="#888888"><br>
Xavier</font></span><div><div class="h5"><br>
<br>
<br>
<div>Le 01/06/2015 15:48, Farshad
Nejadsattari a écrit :<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<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 width="381" height="143" alt="Inline image 1" src="cid:part1.00060507.05020606@univ-rennes1.fr"><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>
<fieldset></fieldset>
<br>
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