[Wien] incorrect band splitting when RLO added for a system with spatial inversion

[Martin Gmitra]

Dear Peter,

Thank you for your answer.

The main reason to use the RLO is the effect close to the Fermi level,
where the top valence and bottom conduction bands are strongly pushed
towards each other due to spin-orbit coupling.

In the attached figure you can find plot for the different cases. The
blue line is for the 5P in valence without RLO, adding RLO, red line,
the band inversion is strongly enhanced.

When 5P are in core, the effect of band inversion is sort of in
between the cases without RLO and with RLO, see green and violet
dashed curves. Effect of .lcore is rather minor, compare the green and
violet lines. The spheres we consider are 2.5 a.u., and 5P in the core
gives charge leakage of 0.003020. For the larger spheres of 2.7 a.u.,
the core charge leakage reduces to 0.001118, but resulting band
structure (using .lcore as well) is pretty the same as the violet one,
not shown in the figure.

Could you comment please what is the good criteria to decide whether
the leakage is small or not?

I would be very glad you could comment on the RLO effect to the band
inversion and give your statement which calculations are more correct?

Best regards,
Martin Gmitra
Uni Regensburg
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