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, Mutlu. ------------------------------------------Dr. Mutlu COLAKOGULLARITrakya Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDÄ°RNE 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
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