[Wien] Doubt in calculation with spin-orbit interaction

[Marcos Veríssimo Alves]

Dear all,

I have finished the scf cycle for Bi2Te3, non-spin-polarized and with
spin-orbit interaction included, and now I have a doubt in how to perform
the calculation of the eigenvalues with denser and denser k-meshes.
Basically, I want to perform a convergence study on the number of k-points
in the IBZ wedge to try and reproduce the results of the PRB article of
Scheidemantel et al, PRB 68, 125210 (2003) and Madsen and Singh, CPC 175
(2006) 67-71.

Normally (please correct me if I'm wrong) if there weren't spin-orbit, it
would simply be a matter of generating denser k-meshes using kgen, and for
each of them issuing "x lapw1". However, now that I have spin-orbit, should
I issue "x lapwso"  right after "x lapw1" ? I have issued "x lapw1" but the
only file that changes is Bi2Te3.energy. It seems logical to me that I
should issue x lapwso as well but I am still a bit unsure, and I want to be
certain of the correct procedure to be followed without the interface, since
I guess it'll be more straightforward to run it in the IBM machine we have
at our disposal by inserting the correct commands in the script file...

Thanks in advance,

Marcos
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