[Pw_forum] LDA+U problem

[Mehmet Topsakal]

Dear Jiajie,

We have recently released PAW potentials for rare-earth elements.

See:

http://www.vlab.msi.umn.edu/resources/repaw/index.shtml
and
http://www.sciencedirect.com/science/article/pii/S0927025614005059
and
https://www.researchgate.net/publication/264535201_Accurate_projected_augmented_wave_%28PAW%29_datasets_for_rare-earth_elements_%28RELa-Lu%29

For Nd and Gd, normconserving pseudopotentials in QE repository perform
really bad as we discussed in our study.

Therefore, if you are doing calculations with rare-earth elements, you
should switch to PAW.

Best wishes.

On Mon, Oct 6, 2014 at 11:00 AM, Jiajie Zhu <Jiajie.Zhu at kaust.edu.sa> wrote:

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



-- 
Mehmet Topsakal
Chemical Engineering and Materials Science,
University of Minnesota, Postdoctoral Associate,
www.researchgate.net/profile/Mehmet_Topsakal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141006/06079f51/attachment.html>