[Pw_forum] about GGA+U calculation

Mutlu COLAKOGULLARI mutlucolakogullari at trakya.edu.tr
Wed Dec 24 16:00:59 CET 2014

Dear Bipul,
please find flib/set_hubard_l.f90 (for angular quantum number) and PW/src/tabd.f90 (for its occupations )  files under espresso folder.  

With my best wishes,
------------------------------------------Dr. Mutlu COLAKOGULLARITrakya Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDİRNE
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
But how can I understand that this Hubbard U of 8 eV is applied on Zn- d
or do I have to specify some additional tags or something?

Kindly help in this matter.

Dr. Bipul Rakshit
Research Associate,
Institute of Physics (IOP),
Bhubaneswar- 751 005
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