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<p>Dear Sergey,</p>
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</p>
<p><span>> Is this record "has_wfc = F" relevant?</span><br>
</p>
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<p>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>
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</p>
<p>But you can also look here:</p>
<p><a href="https://www.materialscloud.org/discover/sssp/table/efficiency" class="OWAAutoLink" id="LPlnk753903" previewremoved="true">https://www.materialscloud.org/discover/sssp/table/efficiency</a></p>
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<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Sergey Lisenkov <proffess@yandex.ru><br>
<b>Sent:</b> Friday, October 30, 2020 12:14:37 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>
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<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">http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf</a></div>
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<div> </div>
<div>Sergey</div>
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<div>30.10.2020, 12:08, "Timrov Iurii" <iurii.timrov@epfl.ch>:</div>
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<div id="e566dda085c6d9c14dfba6a8e1f57923divtagdefaultwrapper" dir="ltr" style="color:#000000;font-family:'calibri' , 'helvetica' , sans-serif;font-size:12pt">
<p style="margin-bottom:0;margin-top:0">> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?<br>
</p>
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<p style="margin-bottom:0;margin-top:0">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>
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<p style="margin-bottom:0;margin-top:0">Greetings,</p>
<p style="margin-bottom:0;margin-top:0">Iurii<br>
</p>
<p style="margin-bottom:0;margin-top:0"><br>
</p>
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<div id="f2e387f28ef856c18dfa722bbcbb9bfadivRplyFwdMsg" dir="ltr"><font color="#000000" face="Calibri, sans-serif" style="font-size:11pt"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>>
on behalf of Matteo Cococcioni <<a href="mailto:matteo.cococcioni@unipv.it">matteo.cococcioni@unipv.it</a>><br>
<b>Sent:</b> Friday, October 30, 2020 10:00:53 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] "wrong offset" error when using SG15 pseudo</font>
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<div>Dear Sergey,</div>
<div><br>
</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>
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<div>Best,</div>
<div><br>
</div>
<div>Matteo</div>
<div><br>
</div>
<div><br>
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<div class="f13ca48719c8a60033905b23b39675agmail_quote">
<div class="334d7d341e3233c5b27ca91297445127gmail_attr" dir="ltr">Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <<a href="mailto:proffess@yandex.ru">proffess@yandex.ru</a>> ha scritto:<br>
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<blockquote class="f13ca48719c8a60033905b23b39675agmail_quote" style="border-left-color:rgb( 204 , 204 , 204 );border-left-style:solid;border-left-width:1px;margin:0px 0px 0px 0.8ex;padding-left:1ex">
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<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<br>
</div>
<div>Department of Physics<br>
</div>
University of Pavia<br>
Via Bassi 6, I-27100 Pavia, Italy<br>
tel <span class="1f1ea193f6735cf0wmi-callto">+39-0382-987485</span><br>
<div>e-mail <a href="mailto:lucio.andreani@unipv.it" target="_blank">matteo.cococcioni@unipv.it</a></div>
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