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<p>Dear Geng,</p>
<p><br>
</p>
<p>Please check this thread: <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42583.html" class="OWAAutoLink" id="LPlnk272725" previewremoved="true">
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42583.html</a></p>
<p><br>
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<p><span>> Is there a step by step tutorial for modifying the pseudopotential?</span></p>
<p><span><br>
</span></p>
<p><span>Good idea, we will do that for the next QE release.</span></p>
<p><span><br>
</span></p>
<p><span>HTH</span></p>
<p><span><br>
</span></p>
<p><span>Iurii<br>
</span></p>
<p><span><br>
</span></p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
<span style="font-family:Cambria,Georgia,serif">Senior Research Scientist</span></font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">Theory and Simulation of Materials (THEOS)</span></font></div>
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<span style="font-size:12pt; color:rgb(128,128,128); font-family:Cambria,Georgia,serif">Swiss Federal Institute of Technology Lausanne (EPFL</span><font style="font-size:12pt; color:rgb(128,128,128); font-family:"Times New Roman",Times,serif" color="808080"><font face="'Times New Roman', Times, serif"><span style="font-family:Cambria,Georgia,serif">)</span></font></font><br>
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<span style="font-family:Cambria,Georgia,serif"></span><font size="3" face="'Times New Roman', Times, serif" color="808080"><span style="font-family:Cambria,Georgia,serif">CH-1015 Lausanne, Switzerland</span><br>
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<span style="font-family:Cambria,Georgia,serif"></span><a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP"><span style="font-family:Cambria,Georgia,serif">http://people.epfl.ch/265334</span></a><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 Geng Sun <sungengdft@outlook.com><br>
<b>Sent:</b> Thursday, December 15, 2022 1:39:18 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] new hubbard U syntax in QEv7.1</font>
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<p class="MsoNormal">Dear QE users,<o:p></o:p></p>
<p class="MsoNormal">I am running a QE job using the QE-v7.1.<o:p></o:p></p>
<p class="MsoNormal">In the input, I would like to add the Hubbard U on the 4f orbital of Ce,<o:p></o:p></p>
<p class="MsoNormal">So I added following lines using the new QE syntax,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">HUBBARD (ortho-atomic)<o:p></o:p></p>
<p class="MsoNormal">U Ce-4f 4.5<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">However, pw.x complains that:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal"> Error in routine offset_atom_wfc (1):<o:p></o:p></p>
<p class="MsoNormal"> The pseudo for Ce does not contain labels for atomic orbitals! Please add them by hand in the pseudo.<o:p></o:p></p>
<p class="MsoNormal">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">It is not clear to me how to modify the pseudopotential file and add the labels.<o:p></o:p></p>
<p class="MsoNormal">Is there a step by step tutorial for modifying the pseudopotential?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you very much,<br>
Best,<br>
Geng<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Mail</a> for Windows</p>
<p class="MsoNormal"><o:p> </o:p></p>
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