Emax seems converged. This is no issue.
Yes, from my point of view the "best" calculation should be to put 5p in
core (+ .locre if necessary) and have the 6p RLO. It seems it has a
rather large effect.
To check my results I would:
a) Calculate the qtl's with p-1/2 p3/2 splitting (x qtl -so)
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
Is this all converged with respect to EMAX in case.in1 ???
So from your figure one would find that these bands at EF are affected
by >0.1 eV when you add a p1/2 basis function at -8 Ry
This sounds VERY strange to me and I don't know if one can explain this
by an "orthogonality effect"
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.
This is related to the fact, that the RLOs are implemented without
symmetry constrains (and relativistic spherical harmonics basis) and for
numerical reasons this leads to these small splittings. This is also
noted when calculating EFGs, that one must not use RLOs.
Why are you using RLOs and
Dear Wien2k users,
I am facing a problem with symmetry preserved result when relativistic
local orbital (RLO) is added to the spin-orbit coupling calculations.
The system is bismuthene, a 2D layer of Bi atoms, in orthorombic
lattice WITH inversion.
Without RLO the bands are doubly degenerated,
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