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

[Martin Gmitra]

Thanks for replay!

Considering the RLO for 6P (0.3 Ry), it strengthen the spin-orbit
coupling effects rather significantly, comparable to results when
considering RLO for 5P at -8Ry, see yellow and dark red curves in the
attached plot.

Can one understand this as the orthogonality effect as you have suggested?

Important observation is that dispersions with RLO for 5P in valence
and RLO for 6P (with 5P in core) is different (yellow and dark red
curves). Anyhow, I am getting impression from your argumentation that
the correct practice would be to take 5P for core + .lcore and add the
RLO for the 6P unoccupied states, right?

If one considers this case (results shown by dark red curve, RLO for
6P) as an benchmark, results obtained when enlarging Emax up to 45 Ry
(blue plus symbols) can be assumed as converged (compare orange, green
and blue curves) but hardly reach the case with RLO for 6P. There is
still a difference of about 0.1 eV.

What do you think about the observed differences?

Do you think is there a sense to increase the Emax even more? (How to
get even more bands without increasing Rkmax?)

Best regards,
Martin Gmitra
Uni Regensburg
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