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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Dear
</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">Anirudh Adavi</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">,</span></p>
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<p><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">See section "Pseudopotentials"
</span><code><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">in q-e/Doc/Hubbard_input.pdf.
</span><br>
</code></p>
<p><code><br>
</code></p>
<p><code><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">You need to add labels of the wavefunctions in the pseudopotential file (e.g. label = "3d"</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">)</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">.
This is needed for the DFT+U code to work by knowing what is the Hubbard manifold. Otherwise, you can try older versions of QE (<7.1) where this is not needed, because the logic</span><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">
is different. </span><br>
</code></p>
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<p><code><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif;">HTH</span></code></p>
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</code></p>
<p><code><span style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Constantia, "Hoefler Text", serif;">Iurii</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 Anirudh Adavi <aadavi64@mit.edu><br>
<b>Sent:</b> Tuesday, July 25, 2023 11:55:43 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] DFT + Hubbard error with ccECP pseudopotentials in QE 7.1 and 7.2</font>
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<p class="MsoNormal">Hello,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am attempting to run some SCF calculations with QE on transition metal oxide systems to generate orbitals for subsequent QMC. As such, I have been using the ccECP and ccECP-soft pseudopotentials from
<a href="https://pseudopotentiallibrary.org/">https://pseudopotentiallibrary.org/</a>. However, adding a U correction to either the Mn-3d or O-2p orbitals gives the following error.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"> from offset_atom_wfc : error # 1<o:p></o:p></p>
<p class="MsoNormal"> Mismatch between the requested and available manifolds<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">My input is as follows.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">…<o:p></o:p></p>
<p class="MsoNormal">ATOMIC_SPECIES<o:p></o:p></p>
<p class="MsoNormal"> Mn 54.938 Mn.ccECP-soft.upf<o:p></o:p></p>
<p class="MsoNormal"> Na 22.99 Na.ccECP.upf<o:p></o:p></p>
<p class="MsoNormal"> O 15.999 O.ccECP.upf<o:p></o:p></p>
<p class="MsoNormal">ATOMIC_POSITIONS bohr<o:p></o:p></p>
<p class="MsoNormal"> Na -1.78117929 5.36667723 6.05419528<o:p></o:p></p>
<p class="MsoNormal"> Na 6.41143191 0.16710178 6.13034248<o:p></o:p></p>
<p class="MsoNormal"> Mn -0.16407059 -0.52879762 2.66509362<o:p></o:p></p>
<p class="MsoNormal"> …<o:p></o:p></p>
<p class="MsoNormal">K_POINTS automatic<o:p></o:p></p>
<p class="MsoNormal"> 6 6 5 0 0 0<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 Mn-3d 3.9<o:p></o:p></p>
<p class="MsoNormal">U O-2p 6.0<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The calculation works well with the ccECP potentials with no Hubbard correction. It also runs with Hubbard corrections when using the ONCV-SR pseudopotentials from D. R. Hamann, but I would prefer to keep the ccECP pseudopotentials for
use in QMC. I encountered the same error when using QE 7.2. Any help in correcting my mistakes is greatly appreciated.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I apologize if this is the wrong channel for this question. Please let me know if further information is needed, or if there is a more appropriate place to ask.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you,<o:p></o:p></p>
<p class="MsoNormal">Anirudh Adavi<o:p></o:p></p>
<p class="MsoNormal">MIT DMSE<o:p></o:p></p>
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