[QE-users] Tran-Blaha modified Becke-Johnson potential (TB-mBJ)

Anibal Bezerra anibal.bezerra at unifal-mg.edu.br
Fri Jan 25 12:10:34 CET 2019


Dear Quantum Espresso experts

Is there any implementation of Tran-Blaha modified Becke-Johnson potential
(TB-mBJ) on Quantum Espresso?

Thanks a Lot!!

Em sex, 25 de jan de 2019 às 09:01, <
users-request at lists.quantum-espresso.org> escreveu:

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>    1. Tutorial on writing reproducible workflows for computational
>       materials science using AiiDA (Leopold Talirz)
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> Message: 1
> Date: Thu, 24 Jan 2019 19:15:46 +0100
> From: Leopold Talirz <leopold.talirz at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Tutorial on writing reproducible workflows for
>         computational materials science using AiiDA
> Message-ID:
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> CAJnv91HmCXB5g1KAPb8aBWxbt2K56vqmsHWJFVqjzMDQ5OBACA at mail.gmail.com>
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> Dear mailing list,
>
> we'll be hosting a tutorial on writing reproducible workflows for
> computational materials science  from May 21st, 2019 (9:00) until May 24th,
> 2019 (13:00) at EPFL, Lausanne, Switzerland.
>
> This 3.5-day tutorial is designed to get Master students, PhD students and
> Postdocs from the field of computational materials science started with
> writing reproducible workflows. Participants will be introduced to the
> state of the art in workflow management and high-throughput computations by
> experts in the field, and gain in-depth hands-on experience using a tool
> that they can directly apply to their own research.
>
> Our tool of choice is the AiiDA framework (see aiida.net) for workflow
> management and provenance tracking, which is backed by a significant
> community of users and developers, and has interfaces to more than 20
> materials science codes (see plugin registry), including to the ab initio
> codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur, Crystal, NWChem,
> Wannier90, and Yambo. AiiDA?s permissive open source license (MIT) enables
> participants to use it both in academic and commercial settings. By virtue
> of its general design and flexible plugin system, AiiDA is easily extended
> to new codes and new use cases.
>
> For more information, please head over to the tutorial web site:
> http://www.aiida.net/news/tutorial-writing-reproducible-workflows/
>
> Looking forward to meeting you in Lausanne!
> Leopold
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