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<p><span>> I am using QE-6-2-1 </span><br>
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<p>Could you try with the latest version of QE, i.e. 6.5? <br>
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<p>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<span> hubbard_occ = 6.d0</span> 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/<span>offset_atom_wfc</span>.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.</p>
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<p>Greetings,</p>
<p>Iurii<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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+41 21 69 34 881</font></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Adrian Popescu <elementh11@gmail.com><br>
<b>Sent:</b> Tuesday, May 12, 2020 7:24:37 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Cc:</b> Timrov Iurii<br>
<b>Subject:</b> Re: [QE-users] error message: wrong offset</font>
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<div dir="ltr">I did check the cutoff, still the same error.
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<div>Adrian Popescu</div>
<div>Postdoctoral researcher</div>
<div>Department of Physics</div>
<div>University of South Florida</div>
</div>
<div>Tampa, FL</div>
</div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, May 12, 2020 at 1:09 PM Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<br>
<br>
Ooops - you want SOC. Check carefully the cutoff, then - the non <br>
relativistic version needed 140 Ry.<br>
<br>
nicola<br>
<br>
<br>
<br>
On 12/05/2020 18:29, Nicola Marzari wrote:<br>
> <br>
> <br>
> Dear all,<br>
> <br>
> I'm a bit tired of repeating this - but why would you want to use Eu <br>
> from the PSLibrary?<br>
> <br>
> <a href="https://www.materialscloud.org/discover/sssp/plot/efficiency/Eu" rel="noreferrer" target="_blank">
https://www.materialscloud.org/discover/sssp/plot/efficiency/Eu</a><br>
> <br>
> <br>
> nicola<br>
> <br>
> <br>
> On 12/05/2020 18:09, Timrov Iurii wrote:<br>
>> Here are the posting guidelines:<br>
>><br>
>> <a href="https://www.quantum-espresso.org/forum" rel="noreferrer" target="_blank">
https://www.quantum-espresso.org/forum</a><br>
>><br>
>><br>
>> Which QE version do you use? What is your input file?<br>
>><br>
>><br>
>> Iurii<br>
>><br>
>><br>
>> -- <br>
>> Dr. Iurii Timrov<br>
>> Postdoctoral Researcher<br>
>> STI - IMX - THEOSand NCCR - MARVEL<br>
>> Swiss Federal Institute of Technology Lausanne (EPFL)<br>
>> CH-1015 Lausanne, Switzerland<br>
>> +41 21 69 34 881<br>
>> <a href="http://people.epfl.ch/265334" rel="noreferrer" target="_blank">http://people.epfl.ch/265334</a><br>
>> ------------------------------------------------------------------------<br>
>> *From:* users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of
<br>
>> Adrian Popescu <<a href="mailto:elementh11@gmail.com" target="_blank">elementh11@gmail.com</a>><br>
>> *Sent:* Tuesday, May 12, 2020 5:55:05 PM<br>
>> *To:* <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> *Subject:* [QE-users] error message: wrong offset<br>
>> Hello,<br>
>><br>
>> I am trying to run a scf calculation for europium with spin-orbit <br>
>> coupling and LDA+U and I get the following error:<br>
>> from offset_atom_wfc: error #<br>
>> wrong offset<br>
>> I see from the archived posts that this may be caused by the <br>
>> pseudopotential not containing the wave functions information. <br>
>> However, the pseudopotential I am using (from the Quantum Espresso web <br>
>> page PSLibrary) contains this information and has_wfc = .true.<br>
>> Any ideas on how to get over this issue?<br>
>> Thank you,<br>
>><br>
>> Adrian Popescu<br>
>> Postdoctoral researcher<br>
>> University of South Florida<br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">
users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">
https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
> <br>
> <br>
<br>
<br>
-- <br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
<a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a>
<a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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