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<p>1. You cannot simulate paramagnetism using DFT. Indeed, you need
to go beyond in order to take into account the effect of
temperature on the dynamical disorder of the magnetic moments.
Using DFT you will have access to a static picture, which is OK if
you want to simulate:</p>
<p>- a non-magnetic state (approx. diamagnetic state)</p>
<p>- a long-range order (antiferromagnetic, ferromagnetic,
ferrimagnetic...)</p>
<p>When you run a spin-polarized calculation using WIEN2k
(runsp_lapw ...), you can check your magnetic order by doing:</p>
<p>grep :MM *.scf</p>
<p>You will have the total magnetic moment in the cell (non-zero if
ferromagnetism) and the magnetic moments projected on each atomic
sphere. <br>
</p>
<p>2. I don't think so. The AFM utility is here to force a specific
antiferromagnetic order. In addition, it is not recommended to use
it first. The best is to generate you magnetic order during the
initialization step (lstart) and do a regular spin polarized
calculation (runsp_lapw -ec .... -cc ...). Then check the magnetic
moment in the case.scf file. <br>
</p>
<p>Best regards</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 13/07/2020 à 09:52, Peeyush kumar
kamlesh a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CA+o1xQcrnNmkhMBTp3gaGWGZy_f8AjKjQ67auKHxQWCGAjN-Sw@mail.gmail.com">
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<div>Hello wien2k users,</div>
<div>I am working on half-Heusler compounds. I have a few
questions:</div>
<div>1. Which command should I use to know that my material is
para, dia or ferromagnetic material?</div>
<div>2. Can I run ferromagnetic properties using the AFM
program?</div>
<div>Thanks and Regards<br>
</div>
</div>
<br>
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Institut des Sciences Chimiques de Rennes (ISCR)
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