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<p>Dear Will,</p>
<p><br>
</p>
<p>You did everything correctly.</p>
<p><br>
</p>
<p>Since QE v7.1 there will be a new input syntax for DFT+U and other extensions (e.g. DFT+U+V). More info can be found in the development version on Gitlab at q-e/Doc/<span>Hubbard_input.tex</span>.<br>
</p>
<p><br>
</p>
<p>The problem is that the pseudopotentials from this library</p>
<p><a href="http://www.mineralscloud.com/resources/repaw/Gd/index.shtml" class="OWAAutoLink" id="LPlnk433035" previewremoved="true">http://www.mineralscloud.com/resources/repaw/Gd/index.shtml</a></p>
<p>do not have <b>labels</b> for the atomic orbitals (e.g. label="4F", etc.). For this reason the new Hubbard input syntax does not manage to recognize the character of each orbital. I have already contacted Renata Wentzcovitch asking to add atomic orbitals
labels to the pseudos. Meanwhile, you can add this info by hand in the pseudos based on the available info about the orbital quantum number "l" and the occupations.</p>
<p><br>
</p>
<p>For example, for <span class="x_gmail-s1" style="font-family: Menlo, serif, "EmojiFont";">
<font color="#0000ff">Gd.GGA-PBE-paw-v1.0.UPF</font></span> you have this info in the pseudo:</p>
<p></p>
<div><PP_PSWFC><br>
<PP_CHI.1 type="real" size=" 1110" l="0" occupation=" 2.0000" columns="3"></div>
<div>You can modify it by hand:</div>
<div><span><PP_CHI.1 type="real" size=" 1110" l="0" occupation=" 2.0000" columns="3"
<span style="color: rgb(255, 0, 0);">label="6S"</span>></span></div>
<div>And you need to do it for each orbital. <br>
</div>
<div><br>
</div>
<div>I discussed this issue with Paolo Giannozzi. He said that in principle we can try to implement an automatic algorithm that tries to guess what is the label of each atomic orbital based on "l" and occupation.
<font size="2"><span style="font-size: 12pt;">But it is unlikely to work in all cases (because sometimes the guess might be wrong). That is why I asked Renata to add this info to the pseudos in order to avoid possible mistakes. Note that pseudos from other
libraries have this info (this is why you do not have problems for <span class="x_gmail-s1" style="font-family: Menlo, serif, "EmojiFont";">
<font color="#0000ff">N.pbe-kjpaw.UPF</font></span>).</span></font></div>
<div><br>
</div>
<div>Greetings,</div>
<div>Iurii</div>
<p></p>
<p><br>
</p>
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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> Wednesday, April 13, 2022 3:32:23 AM<br>
<b>To:</b> developers@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-developers] QE 7.1 Hubbard card - Mismatch between the requested and available manifolds</font>
<div> </div>
</div>
<div>
<div dir="ltr">Hi QE Developers,
<div><br>
</div>
<div>Apologises if this is not the appropriate channel for this message. I am running the developer version 7-1 and am getting the following error regarding the new Hubbard input:</div>
<div><br>
</div>
<div>
<p class="gmail-p1" style="margin:0px;font:11px Menlo"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">Gd pseudopotential contains the orbitals:<span class="gmail-Apple-converted-space" style="">
</span></font></span></p>
<p class="gmail-p1" style="margin:0px;font:11px Menlo"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space">
</span>Requested Hubbard manifold from the input: 4F</font></span></p>
<p class="gmail-p2" style="margin:0px;font:11px Menlo;min-height:13px"><font color="#0000ff"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p class="gmail-p1" style="margin:0px;font:11px Menlo"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space"> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></span></p>
<p class="gmail-p1" style="margin:0px;font:11px Menlo"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space">
</span>Error in routine offset_atom_wfc (1):</font></span></p>
<p class="gmail-p1" style="margin:0px;font:11px Menlo"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space">
</span>Mismatch between the requested and available manifolds</font></span></p>
<p class="gmail-p1" style="margin:0px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">
</p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space" style=""> </span>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
<br>
</div>
<div>This is found when applying U to a 4f orbital in the Gd pseudopotential, this calculation worked fine in the previous version of QE I was running (6-7). Note that applying U to the N2p orbitals works fine in 7-1. </div>
<div><br>
</div>
<div>7-1 input:</div>
<div><br>
</div>
<div><font color="#0000ff">...</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">ATOMIC_SPECIES</font></span></p>
<p class="gmail-p2" 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">
<span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"><font color="#0000ff"> </font></span></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space"> </span>N<span class="gmail-Apple-converted-space">
</span>14.0067 N.pbe-kjpaw.UPF</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space"> </span>Gd 157.250 Gd.GGA-PBE-paw-v1.0.UPF</font></span></p>
<p class="gmail-p2" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">ATOMIC_POSITIONS {crystal}</font></span></p>
<p class="gmail-p2" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">Gd 0.500000000000000 0.500000000000000 0.500000000000000</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">N<span class="gmail-Apple-converted-space">
</span>0.000000000000000 0.000000000000000 0.000000000000000</font></span></p>
<p class="gmail-p2" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">K_POINTS {automatic}</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space"> </span>10 10 10 0 0 0</font></span></p>
<p class="gmail-p2" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"></span><br>
</font></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">HUBBARD {atomic}</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U Gd-4f 5.0</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><br>
</span></p>
6-7 input:</div>
<div><font color="#0000ff">...</font></div>
<div><br>
</div>
<div>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">&SYSTEM</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space"> </span>lda_plus_u=.true.</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space"> </span>lda_plus_u_kind=0</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space"> </span>Hubbard_U(1) = 5</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">...</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><br>
</font></span></p>
<p class="gmail-p1" style="margin:0px;font:11px Menlo"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">ATOMIC_SPECIES</font></span></p>
<p class="gmail-p2" style="margin:0px;font:11px Menlo;min-height:13px"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space"><font color="#0000ff"> </font></span></span></p>
<p class="gmail-p1" style="margin:0px;font:11px Menlo"><span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space"> </span>Gd 157.250 Gd.GGA-PBE-paw-v1.0.UPF</font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"></font></span></p>
<p class="gmail-p1" 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 class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><span class="gmail-Apple-converted-space" style=""> </span>N<span class="gmail-Apple-converted-space" style="">
</span>14.0067 N.pbe-kjpaw.UPF</font></span></p>
</div>
<div><br>
</div>
<div><font color="#0000ff">...</font></div>
<div><br>
</div>
<div>I notice that the code prints: </div>
<div><br>
</div>
<div><font color="#0000ff">'<span style="font-family:Menlo;font-size:11px;font-variant-ligatures:no-common-ligatures">Gd pseudopotential contains the orbitals: ' </span></font></div>
<div><br>
</div>
<div>i.e. there are no orbitals in the Gd PP? I'll note that in QE 6-7 the parameter <span style="font-variant-ligatures:no-common-ligatures;font-family:Menlo;font-size:11px"><font color="#0000ff">hubbard_l = 3</font></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0);font-family:Menlo;font-size:11px"> </span>is
set in <span style="font-variant-ligatures:no-common-ligatures;font-family:Menlo;font-size:11px"><font color="#0000ff">set_hubbard_l.f90</font></span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0);font-family:Menlo;font-size:11px"> </span>I
think should be equivalent to <span style="font-family:Menlo;font-size:11px;font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U Gd-4f 5.0</font></span> in the new Hubbard input card in 7-1.</div>
<div><br>
</div>
<div>The PP I'm using for Gd can be found here:</div>
<div><br>
</div>
<div><a href="http://www.mineralscloud.com/resources/repaw/Gd/index.shtml">http://www.mineralscloud.com/resources/repaw/Gd/index.shtml</a></div>
<div><br>
</div>
<div>Perhaps this is just a problem of misunderstanding on my end? Any help is appreciated.</div>
<div><br>
</div>
<div>Kind regards,</div>
<div><br>
</div>
<div>Will Hewett</div>
<div>Postdoctoral researcher</div>
<div>Victoria University of Wellington</div>
<div>New Zealand</div>
</div>
</div>
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