[Wien] Bandstructure calculation of Bi

[Fred Nastos]

On June 2, 2004 08:06 am, Jakob B. Wagner wrote:
> 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.

The spin-orbit interaction in Bismuth is huge (it's the heaviest 
nonradioactive element if I remember correctly).  It is possible
you are just running the bandstructure-making code incorrectly
when you include spin-orbit interactions.  How do your total
energies with and without spin-orbit compare?  If they are the
same, then you are doing something wrong before the
bandstructure part.