[QE-users] How to add Hubbard U manifold labels to a PP?

[Christoph Wolf]

Dear Iurii,

Thank you very much for your quick response - that did the trick and
removed the error but now I am facing another problem:


My cards are as follows:

ATOMIC_SPECIES
Gd  157.25   Gd.GGA-PBE-paw-v1.0-labels.UPF
O   15.999   O.pbe-n-rrkjus_psl.1.0.0.UPF
Mg  25.305   Mg.pbe-n-kjpaw_psl.0.3.0.UPF

&SYSTEM
...
 Hubbard_occ(1,1) = 7.0
 Hubbard_occ(1,2) = 1.0
/

HUBBARD ortho-atomic
U Gd-4f 9.0
U Gd-5d 5.0

But QE says the following:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (1):
     Hubbard manifold with zero occupations is not allowed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


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?

Thanks again for your help!

Chris
-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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