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<p>For such a system DFT is not sufficient. You must use DMFT. <br>
</p>
<p>In addition, you should include spin-orbit coupling.</p>
<p>It is thus a very difficult situation because DMFT+SOC is not
trivial at all. <br>
</p>
<p>Cheers</p>
<p>Xavier <br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 10/04/2020 à 11:39, Amit Chauhan
ph17d008 a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CAKMVqncDUwhwuafRLDP_TT-SO082hkdX7Vye0iG7kZZgdcJ1dg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">Dear All:
<div dir="auto"><br>
</div>
<div dir="auto">I am working on a strongly spin-orbital coupled
d^5 system, SrIrO3 (orthorhombic). It's a Dirac semimetal with
weakly correlated (U=0.3-0.4 eV) non-magnetic ground state.
With GGA+U, for U=1eV, the system is showing a magnetic metal
phase but with LDA it is showing complely non-magnetic state.
I also checked for U=2 eV, but still GGA gave a magnetic
solution but LDA remains non-magnetic. I have also used a very
fine k-mesh (16x16x12) but still LDA remains non-magnetic. I
also checked it with PAW pseudopotential method as implemented
in VASP, for both GGA and LDA, and results were consistent
with the full potential GGA. Why full potential LDA is not
showing the magnetic state??. I have properly checked the
inorb and indmc files and the parameters are fine.</div>
<div dir="auto"><br>
</div>
<div dir="auto">Regards,</div>
<div dir="auto"><br>
</div>
<div dir="auto">Amit Chauhan</div>
<div dir="auto">Research Scholar</div>
<div dir="auto">IIT Madras</div>
<div dir="auto"><br>
</div>
</div>
<br>
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