Dear Bipul. One way is that first you perform without U calculation and later you do with U and take difference. So, might be you will information what you want.
I am not sure I am right, but try.. thanks and regards sanjeev On Tue, Dec 23, 2014 at 9:11 PM, Bipul Rakshit <[email protected]> wrote: > > Dear PWSCF users, > I am doing GGA+U calculation for ZnO wurtzite structure. I attached the > input file for the same. > My doubt is for using "Hubbard U" we are using two additional tags > (compared to simple GGA calculation) > lda_plus_u = .true., > Hubbard_U(1) =8.0, Hubbard_U(2)=0.0, > > So I am applying Hubbard U=8 eV on my first species (i.e. Zn) and 0.0 eV > on Oxygen. > But how can I understand that this Hubbard U of 8 eV is applied on Zn- d > states? > or do I have to specify some additional tags or something? > > Kindly help in this matter. > > Thanks > -- > Dr. Bipul Rakshit > Research Associate, > Institute of Physics (IOP), > Bhubaneswar- 751 005 > Orissa > India > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- With Best Regards, ------------------------------------ Dr. Sanjeev Kumar Gupta Fulbright Post-Doctoral Scholar Dept. of Physics Michigan Technological University 1400 Townsend Drive, Houghton MI 49931, USA ------------------------------------
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