[QE-users] error message: wrong offset

[Timrov Iurii]

> I am using QE-6-2-1


Could you try with the latest version of QE, i.e. 6.5?


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<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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