<div dir="ltr"><div dir="ltr"><div dir="ltr"><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 href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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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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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">leopold.talirz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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" target="_blank">CAJnv91HmCXB5g1KAPb8aBWxbt2K56vqmsHWJFVqjzMDQ5OBACA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<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">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">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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