[Pw_forum] gga+u CALCULATION

Kajal Jindal kajalmh18 at gmail.com
Tue Jan 17 14:58:20 CET 2017


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
>
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>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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