[QE-users] error message: wrong offset

[Adrian Popescu]

I did check the cutoff, still the same error.

Adrian Popescu
Postdoctoral researcher
Department of Physics
University of South Florida
Tampa, FL

On Tue, May 12, 2020 at 1:09 PM Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
>
> Ooops - you want SOC. Check carefully the cutoff, then - the non
> relativistic version needed 140 Ry.
>
>                                 nicola
>
>
>
> On 12/05/2020 18:29, Nicola Marzari wrote:
> >
> >
> > Dear all,
> >
> > I'm a bit tired of repeating this - but why would you want to use Eu
> > from the PSLibrary?
> >
> > https://www.materialscloud.org/discover/sssp/plot/efficiency/Eu
> >
> >
> >                  nicola
> >
> >
> > On 12/05/2020 18:09, Timrov Iurii wrote:
> >> Here are the posting guidelines:
> >>
> >> https://www.quantum-espresso.org/forum
> >>
> >>
> >> Which QE version do you use? What is your input file?
> >>
> >>
> >> Iurii
> >>
> >>
> >> --
> >> Dr. Iurii Timrov
> >> Postdoctoral Researcher
> >> STI - IMX - THEOSand NCCR - MARVEL
> >> Swiss Federal Institute of Technology Lausanne (EPFL)
> >> CH-1015 Lausanne, Switzerland
> >> +41 21 69 34 881
> >> http://people.epfl.ch/265334
> >> ------------------------------------------------------------------------
> >> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> >> Adrian Popescu <elementh11 at gmail.com>
> >> *Sent:* Tuesday, May 12, 2020 5:55:05 PM
> >> *To:* users at lists.quantum-espresso.org
> >> *Subject:* [QE-users] error message: wrong offset
> >> Hello,
> >>
> >> I am trying to run a scf calculation for europium with spin-orbit
> >> coupling and LDA+U and I get the following error:
> >> from offset_atom_wfc: error #
> >> wrong offset
> >> I see from the archived posts that this may be caused by the
> >> pseudopotential not containing the wave functions information.
> >> However, the pseudopotential I am using (from the Quantum Espresso web
> >> page PSLibrary) contains this information and has_wfc = .true.
> >> Any ideas on how to get over this issue?
> >> Thank you,
> >>
> >> Adrian Popescu
> >> Postdoctoral researcher
> >> University of South Florida
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >
> >
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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>
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