<div dir="ltr">Wondering why one doesn't get a more clear, or less obscure, error message ... Paolo<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 30, 2020 at 2:11 PM 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">
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<p>Dear Sergey,</p>
<p><br>
</p>
<p></p>
<div>> I'm aware about SSSP library. There 2 reasons that I want to use norm-conserving pseudopotentials:</div>
<div>> 1) I'm studying a system under pressure, and I want to make sure that PAW results are consistent with NC (norm-conserving pseudopotentials) results.</div>
<div> </div>
<div>Ok<br>
</div>
<div><br>
</div>
<div>> 2) Last time I checked, there is no N PBE pseudo in precision library (it is actually PBESOL pseudopotential being in PBE library).</div>
<p></p>
<p><br>
</p>
<p>Ok, thanks for letting us know. I will pass this information to the Materials Cloud team.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<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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<div id="gmail-m_-8605890029995012036divRplyFwdMsg" 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 Sergey Lisenkov <<a href="mailto:proffess@yandex.ru" target="_blank">proffess@yandex.ru</a>><br>
<b>Sent:</b> Friday, October 30, 2020 1:21:21 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] "wrong offset" error when using SG15 pseudo</font>
<div> </div>
</div>
<div>
<div>Thanks, Iurii</div>
<div> </div>
<div>I'm aware about SSSP library. There 2 reasons that I want to use norm-conserving pseudopotentials:</div>
<div> </div>
<div>1) I'm studying a system under pressure, and I want to make sure that PAW results are consistent with NC (norm-conserving pseudopotentials) results.</div>
<div> </div>
<div>2) Last time I checked, there is no N PBE pseudo in precision library (it is actually PBESOL pseudopotential being in PBE library).</div>
<div> </div>
<div>Sergey</div>
<div> </div>
<div>30.10.2020, 14:25, "Timrov Iurii" <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>>:</div>
<blockquote>
<div style="color:rgb(0,0,0);font-family:"calibri","helvetica",sans-serif;font-size:12pt">
<p style="margin-bottom:0px;margin-top:0px">Dear Sergey,</p>
<p style="margin-bottom:0px;margin-top:0px"> </p>
<p style="margin-bottom:0px;margin-top:0px">> Is this record "has_wfc = F" relevant?</p>
<p style="margin-bottom:0px;margin-top:0px"> </p>
<p style="margin-bottom:0px;margin-top:0px">Yes. This means that the pseudo does not contain atomic wavefunctions. I think it is possible to regenerate those pseudos by including the atomic wavefunctions.</p>
<p style="margin-bottom:0px;margin-top:0px"> </p>
<p style="margin-bottom:0px;margin-top:0px">But you can also look here:</p>
<p style="margin-bottom:0px;margin-top:0px"><a href="https://www.materialscloud.org/discover/sssp/table/efficiency" rel="noopener noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp/table/efficiency</a></p>
<p style="margin-bottom:0px;margin-top:0px"> </p>
<p style="margin-bottom:0px;margin-top:0px">Greetings,</p>
<p style="margin-bottom:0px;margin-top:0px">Iurii</p>
<p style="margin-bottom:0px;margin-top:0px"> </p>
</div>
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<div><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><strong>From:</strong> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noopener noreferrer" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Sergey
Lisenkov <<a href="mailto:proffess@yandex.ru" rel="noopener noreferrer" target="_blank">proffess@yandex.ru</a>><br>
<strong>Sent:</strong> Friday, October 30, 2020 12:14:37 PM<br>
<strong>To:</strong> Quantum ESPRESSO users Forum<br>
<strong>Subject:</strong> Re: [QE-users] "wrong offset" error when using SG15 pseudo</font>
<div> </div>
</div>
<div>
<div>Hi Matteo and Iurii,</div>
<div> </div>
<div>Thanks. I'm not quite sure where to look at pseudopotential. I checked header:</div>
<div> </div>
<div>
<div> <!-- --></div>
<div> <PP_HEADER</div>
<div> generated="Generated using ONCVPSP code by D. R. Hamann"</div>
<div> author="Martin Schlipf and Francois Gygi"</div>
<div> date="150105"</div>
<div> comment=""</div>
<div> element="Mn"</div>
<div> pseudo_type="NC"</div>
<div> relativistic="scalar"</div>
<div> is_ultrasoft="F"</div>
<div> is_paw="F"</div>
<div> is_coulomb="F"</div>
<div> has_so="F"</div>
<div> has_wfc="F"</div>
<div> has_gipaw="F"</div>
<div> core_correction="F"</div>
<div> functional="PBE"</div>
<div> z_valence=" 15.00"</div>
<div> total_psenergy=" -9.91930864040E+01"</div>
<div> rho_cutoff=" 6.01000000000E+00"</div>
<div> l_max="2"</div>
<div> l_local="-1"</div>
<div> mesh_size=" 602"</div>
<div> number_of_wfc="0"</div>
<div> number_of_proj="6"/></div>
<div> </div>
<div>Is this record "has_wfc = F" relevant?</div>
</div>
<div> </div>
<div>I used the one from official SG15 library:</div>
<div> </div>
<div><a href="http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf" rel="noopener noreferrer" target="_blank">http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf</a></div>
<div> </div>
<div> </div>
<div>Sergey</div>
<div> </div>
<div> </div>
<div> </div>
<div>30.10.2020, 12:08, "Timrov Iurii" <<a href="mailto:iurii.timrov@epfl.ch" rel="noopener noreferrer" target="_blank">iurii.timrov@epfl.ch</a>>:</div>
<blockquote>
<div style="color:rgb(0,0,0);font-family:"calibri","helvetica",sans-serif;font-size:12pt">
<p style="margin-bottom:0px;margin-top:0px">> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?</p>
<p style="margin-bottom:0px;margin-top:0px"> </p>
<p style="margin-bottom:0px;margin-top:0px">Some pseudopotentials do not contain the information about atomic wavefunctions (and hence you get this error). If I am not wrong, this is the case for SG15 (for some old version).</p>
<p style="margin-bottom:0px;margin-top:0px"> </p>
<p style="margin-bottom:0px;margin-top:0px">Greetings,</p>
<p style="margin-bottom:0px;margin-top:0px">Iurii</p>
<p style="margin-bottom:0px;margin-top:0px"> </p>
</div>
<hr style="width:98%">
<div><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><strong>From:</strong> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noopener noreferrer" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Matteo
Cococcioni <<a href="mailto:matteo.cococcioni@unipv.it" rel="noopener noreferrer" target="_blank">matteo.cococcioni@unipv.it</a>><br>
<strong>Sent:</strong> Friday, October 30, 2020 10:00:53 AM<br>
<strong>To:</strong> Quantum ESPRESSO users Forum<br>
<strong>Subject:</strong> Re: [QE-users] "wrong offset" error when using SG15 pseudo</font>
<div> </div>
</div>
<div>
<div>
<div>
<div>Dear Sergey,</div>
<div> </div>
<div>try to give a look inside your SG15 pseudopotential for Mn. For some reason the code does not find the d states it is expecting to use for the +U correction. If you do a calculation with dft_plus_u = .false. can you compute the projected density of states?
Do you get anything on the 3d states? If projwfc finds them then also pw should find the 3d states.</div>
<div> </div>
<div>Best,</div>
<div> </div>
<div>Matteo</div>
<div> </div>
<div> </div>
</div>
<div>
<div>Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <<a href="mailto:proffess@yandex.ru" rel="noopener noreferrer" target="_blank">proffess@yandex.ru</a>> ha scritto:</div>
<blockquote style="border-left:1px solid rgb(204,204,204);margin:0px 0px 0px 0.8ex;padding-left:1ex">
<div>
<div>Hello all,</div>
<div> </div>
<div>I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 version). First element in my structure is "Mn". I immediately got this error message:</div>
<div> </div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine offset_atom_wfc (1):</div>
<div> wrong offset</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> </div>
<div>Looking at the archives for similar error message, I found that it is related that atomic element is not defined in "tabd.f90". But certainly Mn element is implemented.</div>
<div> </div>
<div>When I changed pseudopotentials to different one, no such message appears.</div>
<div> </div>
<div>Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?</div>
<div> </div>
<div>Thanks,</div>
<div> Sergey </div>
<div> </div>
<div>USF</div>
<div> </div>
</div>
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<div>Matteo Cococcioni</div>
<div>Department of Physics</div>
University of Pavia<br>
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