<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" <iurii.timrov@epfl.ch>:</div><blockquote><div style="color:#000000;font-family:'calibri' , 'helvetica' , sans-serif;font-size:12pt"><p style="margin-bottom:0;margin-top:0">Dear Sergey,</p><p style="margin-bottom:0;margin-top:0"> </p><p style="margin-bottom:0;margin-top:0">> Is this record "has_wfc = F" relevant?</p><p style="margin-bottom:0;margin-top:0"> </p><p style="margin-bottom:0;margin-top:0">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:0;margin-top:0"> </p><p style="margin-bottom:0;margin-top:0">But you can also look here:</p><p style="margin-bottom:0;margin-top:0"><a href="https://www.materialscloud.org/discover/sssp/table/efficiency" rel="noopener noreferrer">https://www.materialscloud.org/discover/sssp/table/efficiency</a></p><p style="margin-bottom:0;margin-top:0"> </p><p style="margin-bottom:0;margin-top:0">Greetings,</p><p style="margin-bottom:0;margin-top:0">Iurii</p><p style="margin-bottom:0;margin-top:0"> </p></div><hr style="width:98%" /><div><font color="#000000" face="Calibri, sans-serif" style="font-size:11pt"><strong>From:</strong> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noopener noreferrer">users-bounces@lists.quantum-espresso.org</a>> on behalf of Sergey Lisenkov <<a href="mailto:proffess@yandex.ru" rel="noopener noreferrer">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">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">iurii.timrov@epfl.ch</a>>:</div><blockquote><div 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?</p><p style="margin-bottom:0;margin-top:0"> </p><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><p style="margin-bottom:0;margin-top:0"> </p><p style="margin-bottom:0;margin-top:0">Greetings,</p><p style="margin-bottom:0;margin-top:0">Iurii</p><p style="margin-bottom:0;margin-top:0"> </p></div><hr style="width:98%" /><div><font color="#000000" face="Calibri, sans-serif" style="font-size:11pt"><strong>From:</strong> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" rel="noopener noreferrer">users-bounces@lists.quantum-espresso.org</a>> on behalf of Matteo Cococcioni <<a href="mailto:matteo.cococcioni@unipv.it" rel="noopener noreferrer">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">proffess@yandex.ru</a>> ha scritto:</div><blockquote 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"><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>_______________________________________________<br />Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/" rel="noopener noreferrer" target="_blank">www.max-centre.eu</a>)<br />users mailing list <a href="mailto:users@lists.quantum-espresso.org" rel="noopener noreferrer" target="_blank"> users@lists.quantum-espresso.org</a><br /><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noopener noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br /><br />--<div><div><div><div><div><div><div>Matteo Cococcioni</div><div>Department of Physics</div>University of Pavia<br />Via Bassi 6, I-27100 Pavia, Italy<br />tel +39-0382-987485<div>e-mail <a href="mailto:lucio.andreani@unipv.it" rel="noopener noreferrer" target="_blank">matteo.cococcioni@unipv.it</a></div></div></div></div></div></div></div></div></div>,<p style="margin-bottom:0;margin-top:0">_______________________________________________<br />Quantum ESPRESSO is supported by MaX (<a href="https://www.max-centre.eu/" rel="noopener noreferrer">www.max-centre.eu</a>)<br />users mailing list <a href="mailto:users@lists.quantum-espresso.org" rel="noopener noreferrer">users@lists.quantum-espresso.org</a><br /><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noopener noreferrer">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p></blockquote></div>,<p>_______________________________________________<br />Quantum ESPRESSO is supported by MaX (<a href="https://www.max-centre.eu/" rel="noopener noreferrer">www.max-centre.eu</a>)<br />users mailing list <a href="mailto:users@lists.quantum-espresso.org" rel="noopener noreferrer">users@lists.quantum-espresso.org</a><br /><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noopener noreferrer">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p></blockquote>