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I guess you are trying to simulate AF/FM magnetic structure of FeRh.<br>
<br>
You should not worry about the fact that Fe magnetic moment is not an integer since this is a crystal and not an atom.<br>
However I am not sure that you do not have a problem since in the AF structure Rh atom should not bear any magnetic moment (see PRB 46, 14 198 (1992)).<br>
<br>
You should provide your input file to check if you have defined your system correctly.<br>
<br>
cyrille<br>
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<pre style="margin-top:14pt; margin-bottom:14pt; font-family:Times New Roman">============================================================
Cyrille Barreteau phone : +33 (0)1 69 08 29 51
CEA Saclay cellphone: +33 (0)6 47 53 66 52
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91191 Gif sur Yvette Cedex email: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>
FRANCE
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==============================================================</pre>
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<div style="direction: ltr;" id="divRpF996842"><font color="#000000" face="Tahoma" size="2"><b>De :</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] de la part de Sakhrawi Taoufek [tsakhrawi@yahoo.com]<br>
<b>Date d'envoi :</b> jeudi 11 octobre 2012 11:24<br>
<b>À :</b> PWSCF Forum<br>
<b>Objet :</b> [Pw_forum] magnetic moment<br>
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<div style="font-family:Courier New,courier,monaco,monospace,sans-serif"><font size="4"><span id="result_box" class="" lang="en"><span class="hps">Dear all,</span></span></font></div>
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<font size="4"><span id="result_box" class="" lang="en"><span class="hps"><br>
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<font size="4"><span id="result_box" class="" lang="en"><span class="hps">I try to do</span>
<span class="hps">a calculation of</span> <span class="hps">antiferromagnetic</span>
<span class="hps">FeRh, by </span></span><span id="result_box" class="" lang="en"><span class="hps">changing</span>
<span class="hps">different</span> <span class="hps atn">parameters (</span><span class="">point_k</span><span class="">,</span>
<span class="hps">smearing</span><span class="">,</span> <span class="hps">ECUT</span>
<span class="hps">...), i</span></span><span id="result_box" class="" lang="en"><span class="hps"></span>
<span class="hps">can</span> <span class="hps">find</span> <span class="hps">the expected value</span>
<span class="hps">of the</span> <span class="hps">total magnetic moment</span><span> wich is not the case for
</span></span>the magnetic moment of each atom.</font><font style="font-weight:bold" size="4"><span style="font-family:Courier New,courier,monaco,monospace,sans-serif">
</span></font><font size="4"><span style="font-family:Courier New,courier,monaco,monospace,sans-serif"><font size="3">Is there a way to get the magnetic moment of each atom in the input cell??</font></span></font></div>
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thinks<br>
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<pre>-------------------------------------------------------------------------------------------------------------------<br>Sakhraoui Taoufik<br>Ph.D student <br>Faculty of Sciences of Monastir<br>Department of Physics<br>L.M.C.N<br>Monastir, Tunisia<br><br>-------------------------------------------------------------------------------------------------------------------<br></pre>
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