I have exactly the same experience. It is really a matter of cooking to
my point of view and strongly depends on the system and what is
happening at the Fermi level.
In my case I am using DFT+U+SOC for such systems. The hubbard term
indeed allows to separate the 4f states. However, the SOC is also
essential and leads to large effects in these systems.
In the case of HoPtBi, all the elements requires SOC. In addition it is
an intermetallic compound, meaning that you have both localized and
delocalized electrons!
Did you try the following procedure:
- DFT+SOC in a self-consistent manner
- DFT+SOC+U on top of the first calculation
Sometimes the lift of degeneracy due to SOC is sufficient to converge
more efficiently DFT+SOC and then after DFT+SOC+U. And sometimes it is
the other way around;)
Best wishes
Xavier
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Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
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