Thanks a lot sir for the clarification On 17-Jan-2017 2:58 pm, "Giuseppe Mattioli" <[email protected]> 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: <[email protected]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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