[Wien] problems with convergence of SCF for AFM HoPtBi

[Xavier Rocquefelte]

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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