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<p>Dear Chris,</p>
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<p>The atomic labels must be added in "<span>PP_CHI</span>". <br>
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<p>In the future versions of the pseudopotentials generated using the ATOMPAW code the atomic labels will be already added (so no need to add them by hand).</p>
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<p>HTH</p>
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<p>Iurii<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>
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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 Christoph Wolf <wolf.christoph@qns.science><br>
<b>Sent:</b> Wednesday, October 5, 2022 4:51:32 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] How to add Hubbard U manifold labels to a PP?</font>
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<div dir="ltr">Dear All,
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<div>I am trying the new (QE 7.1) Hubbard U implementation and I am struggling with a pseudopotential that seems to have a format mismatch because it complains:</div>
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<div>Error in routine offset_atom_wfc (1):</div>
<div>The pseudo for Gd does not contain labels for atomic orbitals! Please add them by hand in the pseudo.<br>
<div><br>
</div>
<div><br>
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<div>The Gd pseudo is from the "RE Wentzcovitch" set of pseudopotentials (PAW PPs: <a href="https://arxiv.org/abs/1408.0863">https://arxiv.org/abs/1408.0863</a> )</div>
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<div>It is true that their header looks very different from the PSLibrary ones, but after trying to figure out how to insert the labels for quite some time I still don't really understand how that works.</div>
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<div>Is it sufficient to label the WFCs in the PP with an label="5D", for example in the lines that look like this:</div>
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<div><PP_PSWFC.6 type="real" size=" 1110" l="2" columns="3"><br>
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<div>change them to:</div>
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<div> <PP_PSWFC.1 type="real" size=" 1110" l="0" columns="3" index="1" label="5S"><br>
<PP_PSWFC.2 type="real" size=" 1110" l="0" columns="3" index="2" label="6S"><br>
<PP_PSWFC.3 type="real" size=" 1110" l="1" columns="3" index="3" label="5P"><br>
<PP_PSWFC.4 type="real" size=" 1110" l="1" columns="3" index="4" label="5P"><br>
<PP_PSWFC.5 type="real" size=" 1110" l="2" columns="3" index="5" label="5D"><br>
<PP_PSWFC.6 type="real" size=" 1110" l="2" columns="3" index="6" label="5D"><br>
<PP_PSWFC.7 type="real" size=" 1110" l="3" columns="3" index="7" label="4F"><br>
<PP_PSWFC.8 type="real" size=" 1110" l="3" columns="3" index="8" label="4F"><br>
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<div>Because that still leads to the error I got in the beginning.</div>
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<div>Any help is much appreciated!</div>
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<div>Chris </div>
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-- <br>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">Group Leader "Theory of Quantum Systems at Surfaces"<br>
IBS Center for Quantum Nanoscience<br>
Seoul, South Korea
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