[Pw_forum] LDA+U problem

[Sclauzero Gabriele]

Dear Jiajie,

    on top of all these problems mentioned by Matteo and Andrei, there can be issues when the pseudopotential is not in a “standard” format. For instance, if it was converted from another format, the atomic wave functions might be missing from the file (as, for instance, in the only Eu PP present on the QE website: http://www.quantum-espresso.org/wp-content/uploads/upf_files/Eu.pz-sp-hgh.UPF). 

HTH

GS

> 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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
www.theory.mat.ethz.ch/people/postdocs/gsclauze