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<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><div><br></div>
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Le jeudi 23 juillet 2020 à 17:49:26 UTC+2, Tran, Fabien <fabien.tran@tuwien.ac.at> a écrit :
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<div><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">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">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">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 </div><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div></div>
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