[Wien] Doubt in calculation with spin-orbit interaction

[Rocquefelte]

Dear Marcos,

In my point of view you do not need to modify the script file. You have 
to redo the SCF convergence for each k-mesh using a command like:

runsp_lapw -so

In such a way the spin-orbit calculation will be done in a correct and 
SCF way.

Regards

Xavier


Marcos Veríssimo Alves a écrit :
> 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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