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-requ...@lists.quantum-espresso.org
<mailto:users-requ...@lists.quantum-espresso.org>> escreveu:
Send users mailing list submissions to
users@lists.quantum-espresso.org
<mailto:users@lists.quantum-espresso.org>
To subscribe or unsubscribe via the World Wide Web, visit
https://lists.quantum-espresso.org/mailman/listinfo/users
or, via email, send a message with subject or body 'help' to
users-requ...@lists.quantum-espresso.org
<mailto:users-requ...@lists.quantum-espresso.org>
You can reach the person managing the list at
users-ow...@lists.quantum-espresso.org
<mailto:users-ow...@lists.quantum-espresso.org>
When replying, please edit your Subject line so it is more specific
than "Re: Contents of users digest..."
Today's Topics:
1. Tutorial on writing reproducible workflows for computational
materials science using AiiDA (Leopold Talirz)
----------------------------------------------------------------------
Message: 1
Date: Thu, 24 Jan 2019 19:15:46 +0100
From: Leopold Talirz <leopold.tal...@gmail.com
<mailto:leopold.tal...@gmail.com>>
To: users@lists.quantum-espresso.org
<mailto:users@lists.quantum-espresso.org>
Subject: [QE-users] Tutorial on writing reproducible workflows for
computational materials science using AiiDA
Message-ID:
<cajnv91hmcxb5g1kapb8abwxbt2k56vqmshwjfvqjzmdq5ob...@mail.gmail.com
<mailto:cajnv91hmcxb5g1kapb8abwxbt2k56vqmshwjfvqjzmdq5ob...@mail.gmail.com>>
Content-Type: text/plain; charset="utf-8"
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)
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
<http://lists.quantum-espresso.org/pipermail/users/attachments/20190124/e1a8e778/attachment-0001.html>
------------------------------
Subject: Digest Footer
_______________________________________________
users mailing list
users@lists.quantum-espresso.org
<mailto:users@lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
------------------------------
End of users Digest, Vol 138, Issue 24
**************************************
_______________________________________________
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766
_______________________________________________
users mailing list
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
