<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>