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
