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

2019-01-25 Thread 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, 
> escreveu:


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Today's Topics:

   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 mailto:leopold.tal...@gmail.com>>
To: users@lists.quantum-espresso.org

Subject: [QE-users] Tutorial on writing reproducible workflows for
        computational materials science using AiiDA
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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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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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[QE-users] Tran-Blaha modified Becke-Johnson potential (TB-mBJ)

2019-01-25 Thread Anibal Bezerra 
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> escreveu:

> Send users mailing list submissions to
> users@lists.quantum-espresso.org
>
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> or, via email, send a message with subject or body 'help' to
> users-requ...@lists.quantum-espresso.org
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> 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 
> To: 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>
> 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) 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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