Dear Heng, I think this is due to the fact that the La pseudopotential you are using does not have any f state (in fact La has 4f empty). are you sure you need to have the +U correction on the 4f states?
Best, Matteo On Tue, Feb 4, 2014 at 9:33 PM, Heng Luo <hengluo at bu.edu> 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 > -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140204/04d86462/attachment.html
