[Pw_forum] Re: SOC

[Andrea Dal Corso]

Yes, the bands published in Phys. Rev. B 71, 115106 (2005) can be
obtained with pw.x. See example22.

Andrea


On Tue, 2006-04-18 at 11:48 -0400, Eduardo Ariel Menendez P wrote:
> 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
> > >
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> > --
> > 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
> >
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-- 
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