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

[蔡 孟秋]

Dear Stefaan:
  Should We consider the SO for only the p orbitals?

Sincerely yors, 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 16:50:18 +0200
>
>
> >Should I select the Bi and Ni atom for the SO-calculation in my case for
> >BiNiO3 since the Bi have 6p orbital and I am interested in the orbital
> >properties of Ni ?
> >
> >
>Yes, Bi because it is heavy, Ni because you want its orbital properties.
>Add O as well if computational time allows it, the only reason for the
>possibility to drop spin-orbit coupling on some (light) atoms is to gain
>some time. A fully consistent calculation with the same treatment
>everywhere in the cell is cleaner.
>
>Stefaan
>
>
>Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
>
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