[Pw_forum] Re: SOC

[Eduardo Ariel Menendez P]

Does it means that one can obtain bands with spin-orbit splitting using a
fully relativistic pseudopotentials?
Thanks
Eduardo

>
> Message: 1
> Subject: Re: [Pw_forum] SOC
> From: Andrea Dal Corso <dalcorso at sissa.it>
> To: pw_forum at pwscf.org
> Organization: SISSA
> Date: Thu, 13 Apr 2006 09:11:32 +0200
> Reply-To: pw_forum at pwscf.org
>
> Yes the SO term is only in the pseudo-potential but valence states
> interact with a fully relativistic pseudo-potential at each scf cycle.
> We make an approximation because we neglect the spin-orbit coupling
> outside the core radius where however the effect is expected to be
> small.
>
> Andrea
>
>
> On Wed, 2006-04-12 at 12:43 -0500, Bhagawan Sahu wrote:
> > Dear pwscf users,
> >
> >   Is it true that
> >
> > the  bulk spin-orbit coupling (SOC) calculation is done using a
> > relativistic
> > PP for the atom/ion (RRKJ scheme and Andrea Dal Carso's PRB paper) and the
> > SOC effect is not included self-consistently on the valence states during
> > the scf cycle?
> >
> > Sahu
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>