<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></div>