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<p>I really recommend to look carefully at the litterature of this
system. <br>
</p>
<p>Using mbj or hybrid will work but for what? <br>
</p>
<p>In addition, the states at the Fermi to be properly described
need something you will not have in your functional. <br>
</p>
<p>Cheers</p>
<p>Xavier <br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 10/04/2020 à 12:00, Wasim Raja
Mondal a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CAGfip2WK1CnnnbV-+j-a_6=ucFcyyb=qLKPJaDWNB2kN6RYgjQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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/"
moz-do-not-send="true">https://triqs.github.io/triqs/latest/</a><br>
</div>
<div><br>
</div>
<div><a href="http://hauleweb.rutgers.edu/tutorials/"
moz-do-not-send="true">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"
moz-do-not-send="true">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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Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
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