[Pw_forum] LDA+U calculation for La and Sr

[Paolo Giannozzi]

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
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222