<div dir="ltr">Dear Iurii,<div><br></div><div>Thank you very much for your quick response - that did the trick and removed the error but now I am facing another problem:</div><div><br></div><div><br></div><div>My cards are as follows:</div><div><br></div><div>ATOMIC_SPECIES<br>Gd  157.25   Gd.GGA-PBE-paw-v1.0-labels.UPF<br>O   15.999   O.pbe-n-rrkjus_psl.1.0.0.UPF<br>Mg  25.305   Mg.pbe-n-kjpaw_psl.0.3.0.UPF</div><div><br></div><div>&SYSTEM</div><div>...</div><div> Hubbard_occ(1,1) = 7.0<br> Hubbard_occ(1,2) = 1.0</div><div>/</div><div><br></div><div>HUBBARD ortho-atomic<br>U Gd-4f 9.0<br>U Gd-5d 5.0</div><div><br></div><div>But QE says the following:</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine offset_atom_wfc (1):<br>     Hubbard manifold with zero occupations is not allowed<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><div><br></div><div><br></div><div>I wonder if that is because of the "two projectors per wave function" that these PPs use (e.g. 2 5D and 2 4F channels) - and if so, how to get around it?</div><div><br></div><div>Thanks again for your help!</div><div><br></div><div>Chris </div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Group Leader "Theory of Quantum Systems at Surfaces"<br>IBS Center for Quantum Nanoscience<br>Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div></div></div>