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<p>Dear Giovanni,</p>
<p><br>
</p>
<p></p>
<div class="">> I’ve browsed the PW/src/offset_atom_wfc.f90 routine. It seems (that is what I have understood) that while in Modules/set_hubbard_l.f90 it is set </div>
<div class=""><span class="" style="color:rgb(0,0,0)">hubbard_l = 3</span> for that atomic species, in the pseudo potential file (see e.g. <a href="http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF" target="_blank" rel="noopener noreferrer" class="" id="LPlnk519311" previewremoved="true">http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF</a>)</div>
<div class="">the l=3 wave function is not found.</div>
<div class="">> The atomic configuration of Gd is Xe 4f7 5d1 6s2.</div>
<p></p>
<p><br>
</p>
<p>I would try to use the recommended pseudo from the SSSP library. For Gd, the recommended pseudo is from the
<span>Wentzcovitch</span> library. I do not know if f electrons are included, though, one has to check.</p>
<p><br>
</p>
<p></p>
<div class="">> i) it is sufficient to solve the problem or wrong to set hubbard_l = 2 in <span class="" style="color:rgb(0,0,0)">Modules/set_hubbard_l.f90?</span></div>
<div class=""><span class="" style="color:rgb(0,0,0)"><font class="" color="#000000">> Should the Hubbard U be more important for those l=3 electronic states than for l=2 states?</font><br>
</span></div>
<div class=""><span class="" style="color:rgb(0,0,0)"><br>
</span></div>
<div class=""><span class="" style="color:rgb(0,0,0)">4f and 5d channels are both partially occupied, so I presume that one should try to put U on both channels (but this is currently not possible in QE). So, by default the f channel is used for Gd in QE. It
is not obvious (at least for me) though whether putting U on 5d would be important for Gd. One should investigate the PDOS and see where the contributions from 4f and 5d are located (at the LDA or GGA level), and on the basis of this information decide to
which channel U should be applied.<br>
</span></div>
<div class=""><span class="" style="color:rgb(0,0,0)"><br>
</span></div>
<div class=""><font class="" color="#000000"><span class="" style="">> ii) more importantly (sorry for the basic question, I’v never considered systems with f electrons): why f electrons are not considered in the pseudo file?</span></font></div>
<div class=""><font class="" color="#000000"><span class="" style=""><br>
</span></font></div>
<div class=""><font class="" color="#000000"><span class="" style="">You have chosen the PP which indeed does not contain the f states. But in the PSlibrary there are pseudos of Gd containing f electrons, so you can try those. It is better to ask Andrea Dal
Corso why f states were not included in some versions of pseudos.<br>
</span></font></div>
<div class=""><font class="" color="#000000"><span class="" style=""><br>
</span></font></div>
<div class=""><font class="" color="#000000">Best regards,</font></div>
<div class=""><font class="" color="#000000">Iurii<br>
</font></div>
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<p><br>
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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 Giovanni Cantele <giovanni.cantele@spin.cnr.it><br>
<b>Sent:</b> Monday, February 10, 2020 4:51:11 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Issue on LDA+U test calculation on Gd</font>
<div> </div>
</div>
<div>Dear all,
<div class=""><br class="">
</div>
<div class="">I’m trying to make a test calculation of a crystal containing the Gd atom. I use the DFT+U scheme.</div>
<div class="">However, as the program starts, I’ve immediately facing the following error:</div>
<div class=""><br class="">
</div>
<div class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
Error in routine offset_atom_wfc (2):<br class="">
wrong offset<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">I’ve browsed the PW/src/offset_atom_wfc.f90 routine. It seems (that is what I have understood) that while in Modules/set_hubbard_l.f90 it is set </div>
<div class=""><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">hubbard_l = 3</span> for that atomic species, in the pseudo potential file (see e.g. <a href="http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF" class="">http://www.quantum-espresso.org/upf_files/Gd.pbe-spdn-kjpaw_psl.1.0.0.UPF</a>)</div>
<div class="">the l=3 wave function is not found.</div>
<div class="">The atomic configuration of Gd is Xe 4f7 5d1 6s2.</div>
<div class=""><br class="">
</div>
<div class="">So my question is:</div>
<div class=""><br class="">
</div>
<div class="">i) it is sufficient to solve the problem or wrong to set hubbard_l = 2 in <span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);" class="">Modules/set_hubbard_l.f90?</span></div>
<div class=""><font color="#000000" class=""><span style="caret-color: rgb(0, 0, 0);" class="">ii) more importantly (sorry for the basic question, I’v never considered systems with f electrons): why f electrons are not considered in the pseudo file?</span></font></div>
<div class=""><font color="#000000" class="">Should the Hubbard U be more important for those l=3 electronic states than for l=2 states?</font></div>
<div class=""><font color="#000000" class=""><br class="">
</font></div>
<div class=""><font color="#000000" class="">Thanks for any answer you could provide.</font></div>
<div class=""><font color="#000000" class=""><br class="">
</font></div>
<div class=""><font color="#000000" class="">Giovanni</font></div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class="">
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<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">-- <br class="">
<br class="">
Giovanni Cantele, PhD</span></div>
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">
CNR-SPIN<br class="">
c/o Dipartimento di Fisica<br class="">
Universita' di Napoli "Federico II"<br class="">
Complesso Universitario M. S. Angelo - Ed. 6<br class="">
Via Cintia, I-80126, Napoli, Italy</span></div>
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><br class="">
<a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div>
<div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<span style="color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">
Phone: +39 081 676910<br class="">
Skype contact: giocan74<br class="">
Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div>
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