<div dir="ltr"><div>Thank you Iurii. Now I remember: it has happened again. Problem is, the error message is correct but obscure. We should check somewhere that for all Hubbard terms there is the corresponding set of atomic states.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 13, 2020 at 10:58 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_1436322499474448033divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Ok, I found what is the issue. It is not a bug in the code.</p>
<p><br>
</p>
<p>The pseudo for Eu which was used (<span>Eu.rel-pbe-spn-kjpaw_psl.1.0.0.UPF</span>) 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: <span>Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF</span> or
<span>Eu.rel-pbe-spdfn-rrkjus_psl.1.0.0.UPF</span>. Note, in the name of the pseudo you can see "<span>spdfn</span>" which means that "f" states are included in the valence region (you can also see this by looking inside of the pseudo).</p>
<p><br>
</p>
<p>Cheers,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_1436322499474448033divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>Sent:</b> Wednesday, May 13, 2020 7:44:26 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] error message: wrong offset</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div dir="ltr">On Tue, May 12, 2020 at 10:24 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br>
</div>
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_1436322499474448033gmail-m_6071156271476786937divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p><span>> I am using QE-6-2-1 </span><br>
</p>
<p>Could you try with the latest version of QE, i.e. 6.5? <br>
</p>
</div>
</div>
</blockquote>
<div>the latest development version has the same problem</div>
<div><br>
</div>
<div>Paolo<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_1436322499474448033gmail-m_6071156271476786937divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p></p>
<p><br>
</p>
<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>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div id="gmail-m_1436322499474448033gmail-m_6071156271476786937Signature">
<div id="gmail-m_1436322499474448033gmail-m_6071156271476786937divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif,"EmojiFont","Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div name="divtagdefaultwrapper">
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><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>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper"><a href="http://people.epfl.ch/265334" id="gmail-m_1436322499474448033gmail-m_6071156271476786937LPNoLP" target="_blank">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_1436322499474448033gmail-m_6071156271476786937divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Adrian Popescu <<a href="mailto:elementh11@gmail.com" target="_blank">elementh11@gmail.com</a>><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>
<div> </div>
</div>
<div>
<div dir="ltr">I did check the cutoff, still the same error.
<div><br>
</div>
<div>
<div>
<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>
</div>
<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" target="_blank">nicola.marzari@epfl.ch</a>> wrote:<br>
</div>
<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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</blockquote>
</div>
</div>
</div>
_______________________________________________<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">
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</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<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></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>