Dear QE developers, <br> I notice a change in the subroutine offset_atom_wfc.f90 from QE 4.2 to QE 4.3. At line 60, in QE 4.3 an additional condition upf(nt)%oc(n) > 0 is present while such a condition does not exist in QE 4.2. For a particular case of BaO, I want to turn on Hubbard U on Ba empty 5d state. Ba is NOT included in the default setting of QE. So I modified the file set_hubbard_l.f90 and tabd.f90. In tabd.f90, I set hubbard_occ = 0.0 for Ba. But in QE 4.3 it seems that hubbard_occ must be larger than 0. Otherwise the code crashes. <br>
In fact, I am a little bit confused that in the subroutine offset_atom_wfc.f90, at line 40, upf(nt)%oc(n)>=0.0. So the occupancy of d orbital could be larger or equal to zero. Then why at line 60, we must have the addition condition that upf(nt)%oc(n)>0, which is absent in QE 4.2? How about upf(nt)%oc(n) = 0?<br>
Thank you very much.<br><br>Hanghui Chen<br>Department of Physics<br>Yale University<br>