[Wien] Doubt in calculation with spin-orbit interaction

[Stefaan Cottenier]

As you mention 'x lapw1' and 'x lapwso' (and not 'run_lapw -so'): is 
your goal to make a k-mesh test by inspecting convergence of the 
non-selfconsistent eigenvalues of the first scf-iteration as a function 
of k-mesh density? (this is indeed a reasonable alternative for a k-mesh 
test using converged scf results -- and much faster) In that case, you 
can monitor the eigenvalues with and without spin-orbit separately. I 
guess both should be converged in order to decide you have a good k-mesh.

Hence:

x kgen (first input)
x lapw1
x lapwso
inspect case.output1 and case.outputso

x kgen (second input)
x lapw1
x lapwso
inspect case.output1 and case.outputso

etc.

Stefaan



Marcos Veríssimo Alves wrote:
> 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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