[QE-users] error message: wrong offset

[Paolo Giannozzi]

On Tue, May 12, 2020 at 10:24 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> > I am using QE-6-2-1
>
> Could you try with the latest version of QE, i.e. 6.5?
>
the latest development version has the same problem

Paolo

>
> I checked your input: you put U on Eu f states. This seems to be almost
> properly coded in QE6.5: in Modules/set_hubbard_l.f90 there is hubbard_l =
> 3 which is the f shell, but in PW/src/tabd.f90 there is hubbard_occ = 6.d0
> but I think it must be 7.d0 (but this should not be the origin of your
> problem). This being said, the routine PW/src/offset_atom_wfc.f90 should
> properly determine the offset in QE6.5. But you are using QE6.2.1, so maybe
> there is a bug, I do not know. Please check the latest version and send the
> output here if you still have a problem.
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* Adrian Popescu <elementh11 at gmail.com>
> *Sent:* Tuesday, May 12, 2020 7:24:37 PM
> *To:* Quantum ESPRESSO users Forum
> *Cc:* Timrov Iurii
> *Subject:* Re: [QE-users] error message: wrong offset
>
> 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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>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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