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

[José Carlos Conesa]

Hi,

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.

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.

Al the best,

José Carlos Conesa

El 25/01/2019 a las 12:10, Anibal Bezerra escribió:
> 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 
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>        1. Tutorial on writing reproducible workflows for computational
>           materials science using AiiDA (Leopold Talirz)
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>     ----------------------------------------------------------------------
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>     Message: 1
>     Date: Thu, 24 Jan 2019 19:15:46 +0100
>     From: Leopold Talirz <leopold.talirz at gmail.com
>     <mailto:leopold.talirz at gmail.com>>
>     To: users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     Subject: [QE-users] Tutorial on writing reproducible workflows for
>             computational materials science using AiiDA
>     Message-ID:
>            
>     <CAJnv91HmCXB5g1KAPb8aBWxbt2K56vqmsHWJFVqjzMDQ5OBACA at mail.gmail.com
>     <mailto: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
>     <http://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)
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>     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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-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766

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