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" (If the 5p-1/2 state is better described due to this basis, the 6p-1/2 must be orthogonal to them and thus are also affected).

What I would do is to check what comes out by putting the 5p in core, but then try to add a RLO with an energy=0.3 (a 6p-RLO).

Charge leakage does not seem to have an effect as seen in your plot or according to your statement that you get the same reults with a different RMT.

On 12/15/2016 10:59 AM, Martin Gmitra wrote:
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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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