On Wed, 2014-12-24 at 10:41 +0530, Bipul Rakshit wrote: > > 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? currently it is hard-coded: see flib/set_hubbard_l.f90; PW/src/tabd.f90; PW/src/ldaU.f90, subroutine set_Hubbard_l Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
