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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140204/0d79eeff/attachment.html
