[Wien] SOC basic question

[pieper]

Dear Lukasz,

I am by no means an expert so expect one of those to correct me, but maybe
I can help a little by pointing out information you find in the UG section
7.4:

The energy parameter positions a local orbital p1/2 radial wavefunction.
The LO is used to extend the set of basis functions that describes the band
structure by something which is very hard to capture with the other
wavefunctions in the set. Especially one must consider wave functions up to
large energies without this LO. Therefore, its availability greatly reduces
the unphysical influence of EMAX and RMT on the results. The actual
position of this LO in energy (the 0.30 Ry) appears not to be that
critical, its useful through its shape. I would expect if you position it
at very wrong energy the SCF will basically use a lot of computing time to
avoid populating it and do the best it can do with the rest of the basis
set.

I would recommend the article cited in the UG (Kunes et al., PRB 64,
(2001), 153102)

Best regards,

Martin

On Mon, 17 Oct 2011 13:31:45 +0200, Lukasz Plucinski
<pluto at physics.ucdavis.edu> wrote:
> Hello All,
> 
> We are trying to calculate bulk Bi2Te3. It seems to work fine, and the 
> results are very similar to the published ones. We did spin-orbit for Bi

> only, and now we are trying for both Bi and Te. We try to use the 
> following parameters in case.inso file:
> 
> 1 0.30 0.000 CONT             atom-number, E-param for RLO
> 2 0.30 0.000 CONT             atom-number, E-param for RLO
> 3 0.30 0.000 CONT             atom-number, E-param for RLO
> 
> I have a simple question and I am sorry for my ignorance. Are these RLO 
> parameters just starting point for SOC in SCF cycle, or they somehow fix

> the size of the resulting band gaps ? I mean, do the correct parameters 
> just help/allow the convergence, or do they change the resulting 
> converged band structure.
> 
> Regards,
> Lukasz
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-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universitätsplatz 5
A-8010 Graz
Austria
Tel. +43-1-58801-13132
+43-316-380-8564