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<p>Dear <span>William</span>,</p>
<p><br>
</p>
<p>The pw.x code was not printing the correct manifold for the second Hubbard channel of the same atomic type. But internally the code behaves correctly. So it is just a small bug - wrong info in the output file. I have fixed this and pushed a merged request
on Gitlab (!1946).</p>
<p><br>
</p>
<p>Thanks for reporting the issue!</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii</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>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> developers <developers-bounces@lists.quantum-espresso.org> on behalf of William Hewett <williamholmeshewett1@gmail.com><br>
<b>Sent:</b> Thursday, August 11, 2022 12:00:34 AM<br>
<b>To:</b> developers@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-developers] Issue applying multiple Hubbard Us to same atom [QE 7-1]</font>
<div> </div>
</div>
<div>
<div dir="ltr">Hi QE Devs,
<div><br>
</div>
<div>I'm trying to apply two Hubbard U terms to one atom using QE 7-1. I've done this successfully in previous versions of QE by making some changes to the code (set_hubbard_l.src etc.) before compiling and using the commands:</div>
<div><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0);font-family:Menlo;font-size:11px"><br>
</span></div>
<div>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">Hubbard_U(n) = x1</font></span></p>
</div>
<div><span style="font-variant-ligatures:no-common-ligatures;font-family:Menlo;font-size:11px"><font color="#0000ff">Hubbard_U_back(n) = x2</font></span></div>
<div><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0);font-family:Menlo;font-size:11px"><br>
</span></div>
In QE 7-1 I think this should not be required with the new HUBBARD card in the input file. However, when applying multiple Us to one atom it seems the first orbital is hit twice. Using this HUBBARD card in the input file:
<div><br>
</div>
<div>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">HUBBARD (atomic)</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U Gd-5D 8.4</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U Gd-4F 5.0</font></span></p>
<br>
I can see in the output file that both the Us are being applied to the 5D channel. </div>
<div><br>
</div>
<div>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">Hubbard projectors: atomic</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">Hubbard parameters of DFT+U (Dudarev formulation) in eV:</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U(Gd-5d) = 8.4000</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U2(Gd-5d) = 5.0000</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
Swapping the order in the HUBBARD card, i.e. 4F first, will cause the 4F orbital to be hit twice. </div>
<div><br>
</div>
<div>I can also check that this is not an issue with the labeling in the PP i.e.</div>
<div><br>
</div>
<div>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"> <PP_CHI.1 type="real" size=" 1110" l="0" occupation=" 2.0000" columns="3" </span><span style="font-variant-ligatures:no-common-ligatures"><b>label</b></span><span style="font-variant-ligatures:no-common-ligatures">="5S"></span></font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"> <PP_CHI.2 type="real" size=" 1110" l="0" occupation=" 2.0000" columns="3" </span><span style="font-variant-ligatures:no-common-ligatures"><b>label</b></span><span style="font-variant-ligatures:no-common-ligatures">="6S"></span></font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"> <PP_CHI.3 type="real" size=" 1110" l="1" occupation=" 6.0000" columns="3" </span><span style="font-variant-ligatures:no-common-ligatures"><b>label</b></span><span style="font-variant-ligatures:no-common-ligatures">="5P"></span></font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"> <PP_CHI.4 type="real" size=" 1110" l="1" occupation=" 0.0000" columns="3" </span><span style="font-variant-ligatures:no-common-ligatures"><b>label</b></span><span style="font-variant-ligatures:no-common-ligatures">="6P"></span></font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"> <PP_CHI.5 type="real" size=" 1110" l="2" occupation=" 1.0000" columns="3" </span><span style="font-variant-ligatures:no-common-ligatures"><b>label</b></span><span style="font-variant-ligatures:no-common-ligatures">="5D"></span></font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"> <PP_CHI.6 type="real" size=" 1110" l="2" occupation=" 0.0000" columns="3" </span><span style="font-variant-ligatures:no-common-ligatures"><b>label</b></span><span style="font-variant-ligatures:no-common-ligatures">="6D"></span></font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"> <PP_CHI.7 type="real" size=" 1110" l="3" occupation=" 7.0000" columns="3" </span><span style="font-variant-ligatures:no-common-ligatures"><b>label</b></span><span style="font-variant-ligatures:no-common-ligatures">="4F"></span></font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"> <PP_CHI.8 type="real" size=" 1110" l="3" occupation=" 0.0000" columns="3" </span><span style="font-variant-ligatures:no-common-ligatures"><b>label</b></span><span style="font-variant-ligatures:no-common-ligatures">="5F"></span></font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)">
<span style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
All looks ok. Note that I've manually added the labels to this (Gd) PP, but the behaviour is reproducible with other PPs too.</div>
<div><br>
</div>
<div>I think this is not the intended behavior of the code?</div>
<div><br>
</div>
<div>Here is the full input file:</div>
<div><br>
</div>
<div>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">&CONTROL</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> calculation = 'scf'</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> verbosity = 'high'</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> restart_mode = 'from_scratch'</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> outdir = './output/'</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> prefix = 'GdN'</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> pseudo_dir = './'</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">/</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">&SYSTEM</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> ecutrho = 200</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> ecutwfc = 50</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> ibrav = 2</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> A = 4.999</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> nat = 2</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> nspin = 2</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> ntyp = 2</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> nbnd = 16</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> occupations = 'smearing'</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> degauss = 1.0d-02</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> smearing='gauss'</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> starting_magnetization(1) = 1.0</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> starting_magnetization(2) = 0.0</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">/</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">&ELECTRONS</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"> conv_thr = 1.0d-06</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">/</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">&IONS</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">/</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">&CELL</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">/</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">ATOMIC_SPECIES</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">Gd 157.25 Gd.GGA-PBE-paw-v1.0.UPF</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">N 14.0067 N.pbe-kjpaw.UPF</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">ATOMIC_POSITIONS {crystal}</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">Gd 0.0000000000 0.0000000000 0.0000000000</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">N 0.5000000000 0.5000000000 0.5000000000</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">K_POINTS automatic</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">6 6 6 0 0 0</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px">
<font color="#0000ff"><span style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">HUBBARD (atomic)</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U Gd-5D 8.4</font></span></p>
<p style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
<span style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U Gd-4F 5.0</font></span></p>
</div>
<div>
<div><br>
</div>
<div>Kind regards,</div>
<div><br>
</div>
<div>William Hewett</div>
<div>Postdoctoral Researcher</div>
<div>Victoria University of Wellington</div>
<div>New Zealand</div>
<div class="gmail-yj6qo"></div>
<div class="gmail-adL"><br>
</div>
</div>
</div>
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