[Pw_forum] LDA+U calculation for La and Sr

Shruba Gangopadhyay shruba at gmail.com
Tue Feb 4 22:04:53 CET 2014

Hello Heng,
          You also need to edit tabd.f90 at ~/espresso-5.0/PW/src/ folder
and then recompile the code. Also in old archive mail you can find more
details about this error.
          Shruba Gangopadhyay

Postdoctoral Scholer UC Davis
Department of Physics
Joint Study Researcher IBM Almaden Research Center
Nanoscale studies

On Tue, Feb 4, 2014 at 12:33 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
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