[Wien] In and spin orbit interaction

[Gerhard Fecher]

Thanks Peter, you saved my weekend.

You are right I did a terrible mistake, I copied the inso files from other cases because I was to lazy to edit them, 
but those files contained relativistic LO's. Indeed it needs only 3-4 cycles (depending on the compound) after the non-SO scf.

The d state splitting is about 1 eV and nicely seen in our photoemission experiments, in that case a comparison to calculations
without SO looks not very convincing.

The other question was not directly related to the In problem (I only suspected that something was going wrong in that direction), 
I observe more often qtl-b errors when doing SO calculations compared to non-SO calculations, even if I do not make the copy-mistake.


Ciao
Gerhard



________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Freitag, 28. November 2008 18:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] In and spin orbit interaction

You must do something terrible wrong, but of course I can't say what.

It does not happen by default. The SO splitting of the d-states is rather
small and of course they remain at the lowest part of the valence bands and
are fully occupied. There are no qtl-b warnings either.
Starting from a scf non-so calculation inclusion of SO converges in 3 iterations.

Don't use relativistic LOs! (there's no p semicore in In).

Gerhard Fecher schrieb:
> In calculations without SO, the In 4d states are well below the valence band.
>
> If switching on spin orbit interaction the 4d states move to the Fermi energy and the accompanied band about half filled and occupied by only about 5
> of the d electrons. This appears for element In (tetragonal) as well as in cubic ternary compunds.
>
> Any idea how to prevent that (may also effect Ga 3d electrons), so far I had no problems with other semi-corelevel that are close to
> the valence band like p states in alkali metals when calculating with SO interaction.
>
> Is there any reason that the QTL-B errors appear heaped when using SO ?
> (mainly at the beginning of scf calculations, unfortunately I could not figure any clear systematic behind it up to now.)
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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