[QE-users] error message: wrong offset

[Timrov Iurii]

Ok, I found what is the issue. It is not a bug in the code.


The pseudo for Eu which was used (Eu.rel-pbe-spn-kjpaw_psl.1.0.0.UPF) does not contain f states (i.e. they are frozen in the core), while f states are considered as a Hubbard manifold in QE for this element. Hence one of the following pseudos from the PSlibrary can be tried: Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF or Eu.rel-pbe-spdfn-rrkjus_psl.1.0.0.UPF. Note, in the name of the pseudo you can see "spdfn" which means that "f" states are included in the valence region (you can also see this by looking inside of the pseudo).


Cheers,

Iurii


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Wednesday, May 13, 2020 7:44:26 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] error message: wrong offset

On Tue, May 12, 2020 at 10:24 PM Timrov Iurii <iurii.timrov at epfl.ch<mailto: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<mailto: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<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of
>> Adrian Popescu <elementh11 at gmail.com<mailto:elementh11 at gmail.com>>
>> *Sent:* Tuesday, May 12, 2020 5:55:05 PM
>> *To:* users at lists.quantum-espresso.org<mailto: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<http://www.max-centre.eu/quantum-espresso>)
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>
>


--
----------------------------------------------------------------------
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
_______________________________________________
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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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