<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>I usually apply the following recipe Ueff(LDA) = Ueff(GGA) + 2 in
eV. </p>
<p>You could test many Ueff values and check how the magnetic moment
evolves. <br>
</p>
<p>Here are papers which could help. In the first one they did
LDA+U+SOC with U = 0, 1 and 2 eV.<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.nature.com/articles/srep30309">https://www.nature.com/articles/srep30309</a><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://arxiv.org/ftp/arxiv/papers/1511/1511.06979.pdf">https://arxiv.org/ftp/arxiv/papers/1511/1511.06979.pdf</a></p>
<p>Cheers</p>
<p>Xavier <br>
</p>
<div class="moz-cite-prefix">Le 10/04/2020 à 12:13, Amit Chauhan
ph17d008 a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:CAKMVqnf3Q-Jr-2OOBBh_tN8y8JOm4SgvREUcwfG=a8yri6eR8Q@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">Yes, I have done LDA/GGA + U + SOC. And both are
predicting the ground state properly. But my query is related to
the magnetic moment. Why it is magnetic in GGA but non-magnetic
in LDA for U values I have suggested.</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">शुक्र, 10 अप्रैल 2020, 15:37
को Xavier Rocquefelte <<a
href="mailto:xavier.rocquefelte@univ-rennes1.fr"
moz-do-not-send="true">xavier.rocquefelte@univ-rennes1.fr</a>>
ने लिखा:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>One more comment, LDA+U (+SOC) will be better than
everything in a DFT level, because of iridium. <br>
</p>
<p><br>
</p>
<div>Le 10/04/2020 à 12:02, Xavier Rocquefelte a écrit :<br>
</div>
<blockquote type="cite">
<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>Le 10/04/2020 à 12:00, Wasim Raja Mondal a écrit :<br>
</div>
<blockquote type="cite">
<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"
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/"
target="_blank" rel="noreferrer"
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"
target="_blank" rel="noreferrer"
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>
<pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank" rel="noreferrer" moz-do-not-send="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank" rel="noreferrer" moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier" target="_blank" rel="noreferrer" moz-do-not-send="true">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
<a href="http://icamm2019.sciencesconf.org" target="_blank" rel="noreferrer" moz-do-not-send="true">icamm2019.sciencesconf.org</a> : Registration opening soon, see you there! </pre>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at"
target="_blank" rel="noreferrer"
moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote>
</div>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank" rel="noreferrer" moz-do-not-send="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank" rel="noreferrer" moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier" target="_blank" rel="noreferrer" moz-do-not-send="true">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
<a href="http://icamm2019.sciencesconf.org" target="_blank" rel="noreferrer" moz-do-not-send="true">icamm2019.sciencesconf.org</a> : Registration opening soon, see you there! </pre>
<br>
<fieldset></fieldset>
<pre>_______________________________________________
Wien mailing list
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank" rel="noreferrer" moz-do-not-send="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank" rel="noreferrer" moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier" target="_blank" rel="noreferrer" moz-do-not-send="true">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
<a href="http://icamm2019.sciencesconf.org" target="_blank" rel="noreferrer" moz-do-not-send="true">icamm2019.sciencesconf.org</a> : Registration opening soon, see you there! </pre>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at"
target="_blank" rel="noreferrer" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a
href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html"
rel="noreferrer noreferrer" target="_blank"
moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there! </pre>
</body>
</html>