<div dir="auto">No, because my query is not related to band gap corrections.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">शुक्र, 10 अप्रैल 2020, 15:30 को Wasim Raja Mondal <<a href="mailto:wasimr.mondal@gmail.com">wasimr.mondal@gmail.com</a>> ने लिखा:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr">You can use mbj and hybrid functional. It is straight forward to include spin-orbit in such calculations. <div><br></div><div>Of course, DMFT will be the best solution. For that, you can use packages like TRIQS, Kerstn's full LDA+DMFT code is available in his website.</div><div><br></div><div><a href="https://triqs.github.io/triqs/latest/" target="_blank" rel="noreferrer">https://triqs.github.io/triqs/latest/</a><br></div><div><br></div><div><a href="http://hauleweb.rutgers.edu/tutorials/" target="_blank" rel="noreferrer">http://hauleweb.rutgers.edu/tutorials/</a><br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Apr 10, 2020 at 5:46 AM Xavier Rocquefelte <<a href="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank" rel="noreferrer">xavier.rocquefelte@univ-rennes1.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div>
<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>Le 10/04/2020 à 11:39, Amit Chauhan
ph17d008 a écrit :<br>
</div>
<blockquote type="cite">
<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>
<fieldset></fieldset>
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