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

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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