Dear Stefan Cottenier Sir,<div><br></div><div> Thank you very much for your reply. We got our answer.</div><div><br></div><div>with best regards,</div><div><br><br><div class="gmail_quote">On Tue, Jul 19, 2011 at 6:46 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
We want to do a calculation on [A][B]O4<br>
type ferrimagnetic material where [A] & [B] are two sublattices having<br>
opposite spin orientations. Now my question is:<br>
<br>
Whether we can do this calculation by modifying case.inst file<br>
accordingly (making [A] and [B] spin opposite) and choosing<br>
*ferromagnetic calculation*?<br>
<br>
OR<br>
<br>
We have to go for *antiferromagnetic calculation* and then we should<br>
modify the case.inst file accordingly?<br>
</blockquote>
<br></div>
An antiferromagnetic calculation (runafm_lapw) is only possible when you have moments that are exactly opposite. For a ferrimagnetic case you need to put the proper moments in case.inst, and do a normal spin-polarized calculation (runsp_lapw).<br>
<br>
Stefaan<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA<br>
</div>