[Pw_forum] gga+u CALCULATION

[Giuseppe Mattioli]

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                            
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