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<p>Dear Will,</p>
<p><br>
</p>
<p><span style="font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px; white-space: pre-wrap;">> Thank you and the others for all your work, the new Hubbard input is really great.</span><br>
</p>
<p><br>
</p>
<p>Thanks! I am happy that you like it! It is supposed to be more user-friendly than the old syntax. </p>
<p><br>
</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> I'm not sure if ph.x is expected to work with this configuration
(i.e. two Us on the same at</span><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">om)? </span></p>
<p><br>
</p>
<p>Your guess is right, the Phonon code does not support two Hubbard channels for the same atom. So I will add a check in the code so that it stops earlier and smoothly. </p>
<p><br>
</p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">> I had tried this in past versions (6.7) using </span><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: Menlo, serif, EmojiFont; font-size: 11px;"><font color="#0000ff">Hubbard_U_back(1) </font></span><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;">but
at the time got a different error.</span><br>
</p>
<p><br>
</p>
<p>Also in the older version there was no check. Thanks for reporting this issue!</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii</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> Friday, April 15, 2022 4:18:54 AM<br>
<b>To:</b> developers@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-developers] QE 7.1 Hubbard card - Mismatch between the requested and available manifolds</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear <span style="color:rgb(0,0,0);white-space:pre-wrap">Iurii,</span>
<div><span style="color:rgb(0,0,0);white-space:pre-wrap"><br>
</span></div>
<div><span style="color:rgb(0,0,0);white-space:pre-wrap">Thank you for your reply, I suspected it might be something like this. I've added the
</span><span style="white-space:pre-wrap"><font color="#0000ff">'label'</font></span><span style="color:rgb(0,0,0);white-space:pre-wrap"> tag to the PPs and the code now works fine with pw.x. Thank you and the others for all your work, the new Hubbard input
is really great.</span></div>
<div><span style="color:rgb(0,0,0);white-space:pre-wrap"><br>
</span></div>
<div>I tried continuing the calculation using ph.x, this was mostly successful, however, I got the following error, only when attempting a ph.x calculation after applying two Hubbard Us to
<i>the same </i>atom. </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"> N pseudopotential contains the orbitals:<span class="gmail-Apple-converted-space">
</span>2S 2P</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>Requested Hubbard manifold (2nd) from the input: 0S</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"><span class="gmail-Apple-converted-space"> </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">
<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 (2):</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>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">
<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">
<span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff"><br>
</font></span></p>
This resulted from the pw.x input:</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">... </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"> 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"><span class="gmail-Apple-converted-space"> </span>N<span class="gmail-Apple-converted-space">
</span>14.0067 N.pbe-kjpaw.UPF</font></span></p>
</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">...</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-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 N-2p 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">
<span class="gmail-s1" style="font-variant-ligatures:no-common-ligatures"><font color="#0000ff">U N-2s 5.0</font></span></p>
<br>
To be clear, the error above was from running ph.x after a successful pw.x calculation. The error always referred to <span style="color:rgb(0,0,255);font-family:Menlo;font-size:11px;font-variant-ligatures:no-common-ligatures">Requested Hubbard manifold (2nd) </span>i.e.
always the second one listed in the HUBBARD card, and always had the requested n=0 i.e <span style="color:rgb(0,0,255);font-family:Menlo;font-size:11px;font-variant-ligatures:no-common-ligatures">0S </span>rather than<span style="color:rgb(0,0,255);font-family:Menlo;font-size:11px;font-variant-ligatures:no-common-ligatures"> 2S.</span></div>
<div><br>
</div>
<div>I'm not sure if ph.x is expected to work with this configuration (i.e. two Us on the same atom)? </div>
<div><br>
</div>
<div>I had tried this in past versions (6.7) using <span style="font-variant-ligatures:no-common-ligatures;font-family:Menlo;font-size:11px"><font color="#0000ff">Hubbard_U_back(1) </font></span>but at the time got a different error.</div>
<div><br>
</div>
<div>Thanks again,</div>
<div><br>
</div>
<div>
<div>Will Hewett</div>
<div>Postdoctoral researcher</div>
<div>Victoria University of Wellington</div>
<div>New Zealand</div>
</div>
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