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<p>Hi,</p>
<p>It can be done, supposedly, using libxc (see É. Germaneau et al.
Comp. Phys. Commun. 184 (2013) 1697). It requires that QE is
compiled including -D__LIBXC in DFLAGS; then one must include
"input_dft = 'tb09' " in the input to QE.</p>
<p>But note that this is an exchange-only functional; how to handle
the correlation part is not clear. Also, this functional was
developed to work with the Wien2k program, which is an
all-electron code; it is not clear if it can give good results
when using pseudopotentials or PAW functions.</p>
<p>Al the best,</p>
<p>José Carlos Conesa<br>
</p>
<div class="moz-cite-prefix">El 25/01/2019 a las 12:10, Anibal
Bezerra escribió:<br>
</div>
<blockquote type="cite"
cite="mid:CACMD7g8YRuP4rMGCh=iOCAqsV-N9=Cy9ROy72TPzhKVMcKGX9A@mail.gmail.com">
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<div class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)">Dear
Quantum Espresso experts</div>
<div class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)">Is
there any implementation of Tran-Blaha modified
Becke-Johnson potential (TB-mBJ) on Quantum Espresso?</div>
<div class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"><br>
</div>
<div class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)">Thanks
a Lot!!<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Em sex, 25 de jan de 2019
às 09:01, <<a
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moz-do-not-send="true">users-request@lists.quantum-espresso.org</a>>
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Today's Topics:<br>
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1. Tutorial on writing reproducible workflows for
computational<br>
materials science using AiiDA (Leopold Talirz)<br>
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----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 24 Jan 2019 19:15:46 +0100<br>
From: Leopold Talirz <<a
href="mailto:leopold.talirz@gmail.com" target="_blank"
moz-do-not-send="true">leopold.talirz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org"
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Subject: [QE-users] Tutorial on writing reproducible
workflows for<br>
computational materials science using AiiDA<br>
Message-ID:<br>
<<a
href="mailto:CAJnv91HmCXB5g1KAPb8aBWxbt2K56vqmsHWJFVqjzMDQ5OBACA@mail.gmail.com"
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<br>
Dear mailing list,<br>
<br>
we'll be hosting a tutorial on writing reproducible
workflows for<br>
computational materials science from May 21st, 2019
(9:00) until May 24th,<br>
2019 (13:00) at EPFL, Lausanne, Switzerland.<br>
<br>
This 3.5-day tutorial is designed to get Master students,
PhD students and<br>
Postdocs from the field of computational materials science
started with<br>
writing reproducible workflows. Participants will be
introduced to the<br>
state of the art in workflow management and
high-throughput computations by<br>
experts in the field, and gain in-depth hands-on
experience using a tool<br>
that they can directly apply to their own research.<br>
<br>
Our tool of choice is the AiiDA framework (see <a
href="http://aiida.net" rel="noreferrer" target="_blank"
moz-do-not-send="true">aiida.net</a>) for workflow<br>
management and provenance tracking, which is backed by a
significant<br>
community of users and developers, and has interfaces to
more than 20<br>
materials science codes (see plugin registry), including
to the ab initio<br>
codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur,
Crystal, NWChem,<br>
Wannier90, and Yambo. AiiDA?s permissive open source
license (MIT) enables<br>
participants to use it both in academic and commercial
settings. By virtue<br>
of its general design and flexible plugin system, AiiDA is
easily extended<br>
to new codes and new use cases.<br>
<br>
For more information, please head over to the tutorial web
site:<br>
<a
href="http://www.aiida.net/news/tutorial-writing-reproducible-workflows/"
rel="noreferrer" target="_blank" moz-do-not-send="true">http://www.aiida.net/news/tutorial-writing-reproducible-workflows/</a><br>
<br>
Looking forward to meeting you in Lausanne!<br>
Leopold<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
users mailing list
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<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
<a class="moz-txt-link-abbreviated" href="http://www.icp.csic.es">www.icp.csic.es</a>
Tel. (+34)915854766
</pre>
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