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
zno-wurt.relax.in
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