dear Ali, set_hubbard_l doesn't need any change. you can try to set occ_loc to 9 (for Zn) in tabd.f90. But I suspect that you won't get a big change in your results. maybe not even if you changed the reference configuration of the pseudopotential.
just try and let us know. Matteo ali kazempour wrote: > Dear All > For Zn (d=10) the d orbital is fully occupied. I want to change the > reference to d=9. Which parameter should be modified? > If then I want to do LDA+U calculation,should I also modify the > //occ_loc=5 in tabd.f90 and set_hubbard.f90 > thanks a lot > // > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
