[Pw_forum] LDA+U problem

[Jiajie Zhu]

Hello,

I see. I just use this potential and the problem is gone if U is not included. Thank you.

Jiajie

________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Sclauzero  Gabriele [gabriele.sclauzero at mat.ethz.ch]
Sent: Monday, October 06, 2014 5:16 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] LDA+U problem

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
>
>
>
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> --
> Andrei Malashevich
> Postdoctoral Associate
> Center for Research on Interface Structures and Phenomena
> Department of Applied Physics
> Yale University
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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


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