[Wien] spin-obital coupling (LSDA+SO)

[蔡 孟秋]

Dear Stefaan:
Thank you very much!

You mean that the SO calculation has been consider for the all orbital of a 
atom.

I wonder that which elativistic Local Orbitals' (RLO) should be select ? 
which difference are there for the calculated result?

Sincerely yours?

Cai 


>From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>
>Reply-To: A Mailing list for WIEN2k users 
<wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] spin-obital coupling (LSDA+SO)
>Date: Thu, 12 Jul 2007 17:12:05 +0200
>
>
> >  Should We consider the SO for only the p orbitals?
> >
> >
> >
>SO is always applied to all orbitals -- perhaps you are confused by the
>'Relativistic Local Orbitals' (RLO), which are auxiliary basis functions
>to avoid the need going to *very* large Emax values, and which are
>defined in the case.inso file as well?
>
>Stefaan
>
>
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>
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