[Pw_forum] offset in QE 4.2 and QE 4.3

[Hanghui Chen]

Dear QE developers,
     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.
     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?
    Thank you very much.

Hanghui Chen
Department of Physics
Yale University
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