[Pw_forum] LDA+U calculation for La and Sr

[Heng Luo]

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
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