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<p>I reproduced the problem. There is a bug, we will fix it and commit to the development version of QE on Gitlab.</p>
<p><br>
</p>
<p>Meanwhile, to overcome the problem, just list Br and Cs at the end of the <span>
ATOMIC_SPECIES</span> card and change the labels of the <span>starting_magnetization</span> to represent the new order of atomic types. This solves the problem.
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<p>Thanks for reporting the issue!</p>
<p><br>
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<p>Iurii<br>
</p>
<p><br>
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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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<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 Daniel B. Straus <dstraus@princeton.edu><br>
<b>Sent:</b> Thursday, September 22, 2022 6:09:36 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Hubbard error in dos.x and projwfc.x</font>
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<p class="MsoNormal">Hi,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am trying to compute the dos and pdos, but am getting the following error when running either dos.x or projwfc.x:<o:p></o:p></p>
<p class="MsoNormal"> Error in routine offset_atom_wfc (1):<o:p></o:p></p>
<p class="MsoNormal"> Hubbard manifold with zero occupations is not allowed<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">SCF runs correctly and completes fine. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am using v7.1. I tried applying patches 1946, 1948, and 1951 from the development branch, but the error still occurs.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Sample input to reproduce the error is located here: <a href="https://drive.google.com/drive/folders/1hfVNjDqyk7uudmSdFoGMcABlypG7pP1T?usp=sharing">
https://drive.google.com/drive/folders/1hfVNjDqyk7uudmSdFoGMcABlypG7pP1T?usp=sharing</a>
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am not sure if this is a bug or user error on my part.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you for your help!<o:p></o:p></p>
<p class="MsoNormal">Daniel<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Daniel Straus<o:p></o:p></p>
<p class="MsoNormal">Postdoctoral Research Associate<o:p></o:p></p>
<p class="MsoNormal">Department of Chemistry<o:p></o:p></p>
<p class="MsoNormal">Princeton University<o:p></o:p></p>
<p class="MsoNormal">Frick Laboratory A09<o:p></o:p></p>
<p class="MsoNormal">Princeton, NJ 08544<o:p></o:p></p>
<p class="MsoNormal"><a href="mailto:dstraus@princeton.edu"><span style="color:#0563C1">dstraus@princeton.edu</span></a><o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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