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<p>Yes, "runafm" cannot be ran with SOC, so the calculation could slightly shift to a magnetic state, but if you put more strict conditions the magnetic moment should tend to cero</p>
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<p><span> </span><span> </span><span> </span>Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de 膏药 <523001136@qq.com><br>
<b>Enviado:</b> sábado, 7 de noviembre de 2015 06:58 a. m.<br>
<b>Para:</b> wien<br>
<b>Asunto:</b> [Wien] double degeneration in AFM configurations</font>
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<div>Dear All,</div>
<div>I want to calculate a structure with perfect AFM configuration.</div>
<div>When I add spin-orbit coupling, I think, the band-structure should be double degenerate anywhere because of its <span style="line-height:1.5">perfect AFM configuration. But my </span><span style="line-height:1.5">calculation band-structure split at some
place. Its total magnetic moment is not perfect zero but 0.01.</span></div>
<div><span style="line-height:1.5">So, do you have some motheds to force the results to </span><span style="line-height:1.5">perfect AFM configuration? I read the UG and find AFM </span>calculations, but runafm_lapw does not work with <span style="line-height:1.5">spin-orbit
coupling.</span></div>
<div><span style="line-height:1.5"></span><span style="line-height:1.5">Thank you very much! </span></div>
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<div><span style="line-height:1.5">Wang Di</span></div>
<div><span style="line-height:1.5">Nanjing University</span></div>
<div><span style="line-height:1.5">China </span></div>
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