[Pw_forum] gga+u CALCULATION

[Kajal Jindal]

Thanks a lot sir for the clarification

On 17-Jan-2017 2:58 pm, "Giuseppe Mattioli" <giuseppe.mattioli at ism.cnr.it>
wrote:

>
> Dear Kajal Jindal
> It is only a matter of labels... The first implementation was an LDA+U
> one, and the input key was named lda_plus_U after that. But if your
> underlying
> functional is a GGA one, e.g., PBE, you are performing GGA+U (or DFT+U,
> that is a generalization) even if the input key is still called (for
> laziness
> or compatibility, I don't know... :-) ) lda_plus_U.
> HTH
> Giuseppe
>
> On Tuesday, January 17, 2017 10:29:36 AM Kajal Jindal wrote:
> > Dear all,
> >
> > I want to perform GGA+U calculation on quantum espresso. The
> input_PW.html
> > file shows that for DFT+U calculations i have to set lda_plus_U=.true.
> But
> > nothing is given about GGA+U.
> >
> > KIndly help.
> > What are the parameters i need to introduce for GGA+U calculation?
> >
> > Thanking You,
> > Kajal Jindal
> > University of Delhi
> > Delhi, INDIA
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et égaux en droits. Les distinctions sociales
> ne peuvent être fondées que sur l'utilité commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la liberté,
> la propriété, la sûreté et la résistance à l'oppression.
> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM), Italy
>    Tel + 39 06 90672342 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>    http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
>    ResearcherID: F-6308-2012
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170117/586c2815/attachment.html>