Please provide an input, information on pseudopotentials you are using and which QE version you are running
P. On Tue, 2014-02-04 at 15:33 -0500, Heng Luo wrote: > Dear All, > > > I would like to use LDA+U to calculate a system with La and Sr. > So I need to add hubbard_l value in set_hubbard_l.f90 file. > Because La is a rare element, so I am trying to set hubbard_l = 3. > Then when I am trying to run jobs, there is an error said that > "offset_atom_wfc, wrong offset". It is some error in > offset_atom_wfc.f90 file. I don't know how to modify it. > > > Do you have some ideas that how to apply LDA+U for La? > > Best regrad > > > -- > Heng Luo > Ph.D candidate > Department of Mechanical Engineering > 15 Saint Mary's Street, Room 122 > Brookline, Ma 02446 > Boston University > > > Office: 617-353-8469 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
