[Pw_forum] LDA+U calculation for La and Sr

[Matteo Cococcioni]

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://lists.quantum-espresso.org/pipermail/users/attachments/20140204/04d86462/attachment.html>