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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