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<p>If your case.struct file has one Mn atom corresponding to one
inequivalent atomic position that has multiple equivalent atomic
positions where you want to split the equivalent atomic positions
into inequivalent ones, then you need to use the "set at least for
one atom-name a special label" at [1].</p>
<p>There are different approaches that should work to split atoms:
1) Use WIEN2k's StructGen, select appropriate general lattice and
use split, 2) Use WIEN2k's "x supercell", 3) Use WIEN2k's
structeditor, or 4) Use another crystal maker program compatible
with WIEN2k (e.g. Crystal Maker imports WIEN2k struct files and
outputs cif according to their webpage at [2], and WIEN2k's
cif2struct can likely be used to convert back to a struct file).</p>
<p>Some examples that might help are at [3-5].<br>
</p>
<p>If you are displacing Mn atomic position(s) such as to model a
crystal defect [6], then most likely you need to do the special
labels above first before doing that. For the space group that
you have for your supercell [7], the Mn atom you displace would
need to have a free atomic position and not a fixed one if you are
doing atomic position optimization [8,9]. Bilbao Crystallographic
Server has tools such as Wyckoff Positions [10] that might help
you determine in your atomic positions are free or fixed.<br>
</p>
<p>Displacing one Mn atom is not likely to give a realistic model
for an experimental sample that probably would have a lot of
dislocated Mn atoms. Bigger supercells would be needed for
calculations (e.g., refer to [11]).<br>
</p>
<p><br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html</a><br>
[2] <a class="moz-txt-link-freetext" href="http://crystalmaker.com/crystalmaker/index.html">http://crystalmaker.com/crystalmaker/index.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012454.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012454.html</a><br>
[4] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/afm.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/afm.html</a><br>
[5] Exercise 4: Creation of supercells (slide 11)
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-Basic-exercises.pdf">http://susi.theochem.tuwien.ac.at/events/ws2017/notes/tutorial-Basic-exercises.pdf</a><br>
[6]
<a class="moz-txt-link-freetext" href="https://www.substech.com/dokuwiki/doku.php?id=imperfections_of_crystal_structure">https://www.substech.com/dokuwiki/doku.php?id=imperfections_of_crystal_structure</a><br>
[7]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20329.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20329.html</a><br>
[8] Slide 39:
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/events/ws2015/WIEN2k-Blaha-lectures.pdf">http://susi.theochem.tuwien.ac.at/events/ws2015/WIEN2k-Blaha-lectures.pdf</a><br>
[9] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/minimization.html">http://www.wien2k.at/reg_user/faq/minimization.html</a><br>
[10] <a class="moz-txt-link-freetext" href="https://www.cryst.ehu.es/cryst/get_wp.html">https://www.cryst.ehu.es/cryst/get_wp.html</a><br>
[11]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06099.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06099.html</a><br>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 7/23/2020 1:47 PM, djamel slamnia
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:845718227.9416499.1595533633574@mail.yahoo.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div class="ydpac05216cyahoo-style-wrap" style="font-family:
Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;">
<div dir="ltr" data-setdir="false">thanks for replay :</div>
<div dir="ltr" data-setdir="false">my compound has one Mn atom
with one position , i'm trying to split it to get tow atoms of
Mn in unit cell but i cant because Mn has one position can i
do for exemple : <span><span style="color: rgb(0, 0, 0);
font-family: Times New Roman; font-size: medium;">displace
(at least one) atoms</span></span></div>
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<div id="yahoo_quoted_5975393384" class="yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial,
sans-serif;font-size:13px;color:#26282a;">
<div> Le jeudi 23 juillet 2020 à 17:49:26 UTC+2, Tran, Fabien
<a class="moz-txt-link-rfc2396E" href="mailto:fabien.tran@tuwien.ac.at"><fabien.tran@tuwien.ac.at></a> a écrit : </div>
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<div dir="ltr">You need to construct a super cell which
contains several Mn atoms (at least one for each
orientation of the magnetic moment).<br clear="none">
Then, you need to put labels (1, 2) in case.struct to
avoid to reobtain the original cell after init_lapw.<br
clear="none">
See for instance discussion here<br clear="none">
<a shape="rect"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19513.html"
target="_blank" moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19513.html</a><br
clear="none">
<div class="yqt8586251312" id="yqtfd39070"><br
clear="none">
From: Wien <<a shape="rect"
ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of djamel slamnia <<a shape="rect"
ymailto="mailto:djamel4009@yahoo.fr"
href="mailto:djamel4009@yahoo.fr"
moz-do-not-send="true">djamel4009@yahoo.fr</a>><br
clear="none">
Sent: Thursday, July 23, 2020 5:25 PM<br clear="none">
To: A. Mailing List for WIEN2k Users<br clear="none">
Subject: [Wien] Mailing List<br clear="none">
<br clear="none">
Dear wien2k user's <br clear="none">
<br clear="none">
for antiferromagnetic calculation : i have to split the
position of Mn atom to get 2 atoms in unit cell but <br
clear="none">
in my case.struct the Mn atom has only one position <br
clear="none">
<br clear="none">
so what i have to do ???<br clear="none">
<br clear="none">
can i displace Mn atom ??<br clear="none">
<br clear="none">
thanks in advance <br>
</div>
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<blockquote type="cite"
cite="mid:845718227.9416499.1595533633574@mail.yahoo.com">
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