[Wien] Bandstructure calculation of Bi

[Jakob B. Wagner]

Hi all

I'm working on bandstructure calculation on semimetallic Bi with the A7
structure.
According to X. Gonze (PRB v41, p11827 (1990)) is the spin-orbit coupling in
Bi significant and band-splitting is observed around the Gamma-point.
I have tried to add a relativitic local orbital and running the scf-cycle
including the spin-orbit interaction, but without any observable changes in
the bandstructure compared to the one cacluated without spin-orbit
interaction.

Does anyone have any experience with calculations on bismuth or knowledge of
a step by step tutorial dealing with spin-orbit coupling calculations in
Wien2k to rule out some of the (stupid) mistakes I'm fighting with?

Jakob

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Jakob B. Wagner, Ph.D.
FHI-MPG Berlin

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