[Pw_forum] LDA+U problem

[Andrei Malashevich]

Jiajie,

I think I encountered a similar error message before when I was trying to
use fully relativistic pseudopotentials in a spin collinear (nspin=2)
calculation while non-collinear calculation with spin-orbit seemed to work.

Best regards,
Andrei

On Mon, Oct 6, 2014 at 7:53 AM, Jiajie Zhu <Jiajie.Zhu at kaust.edu.sa> wrote:

>  Hello,
>
> I meet problems with error message "Error in routine offset_atom_wfc (48):
> wrong offset", when I try to do a LDA+U calculation. My system consists of
> W Se and Eu atoms and I apply U on Eu atom with following tags in &SYSTEM:
>
> lda_plus_u=.TURE.
> lda_plus_u_kind=0
> Hubbard_U(3) = 6.0  (Eu is the 3rd species)
>
> Anyone knows the solution?
>
> Thx
>
> Jiajie Zhu
>
>
> ------------------------------
>
> This message and its contents including attachments are intended solely
> for the original recipient. If you are not the intended recipient or have
> received this message in error, please notify me immediately and delete
> this message from your computer system. Any unauthorized use or
> distribution is prohibited. Please consider the environment before printing
> this email.
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Andrei Malashevich
Postdoctoral Associate
Center for Research on Interface Structures and Phenomena
Department of Applied Physics
Yale University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141006/cd8756f3/attachment.html>