With spin-orbit coupling states are not eigenstates of S_z, so one cannot separate spin up and spin down. However when spin-orbit is small and magnetization is large the states can be mainly spin up or mainly spin down and you can see this by calculating the expectation value of \sigma_z (if the magnetization is along z). This can be done with the band.x program.
HTH, Andrea On Thu, 2013-09-26 at 18:33 +0200, Julen Larrucea wrote: > Thanks Andrea, > > > but this doesn't really solve my problem... > > > I still can't find from example06 how to check the final occupations. > > If I use nspin=4, which is supposed to be spin-polarized, unlike in > the case of nspin=2, I only get a single row of occupations, like this > > occupation numbers > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 > 1.0000 > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0001 0.9219 > 0.1150 > -0.0167 -0.0202 0.0000 0.0000 0.0000 0.0000 0.0000 > 0.0000 > > > But which of them are up or down? or, how can I find out whether I > have a singlet or a triplet in my single isolated atom? > > > Thanks in advance > > > Julen > > > > > > On Wed, Sep 25, 2013 at 2:31 PM, Andrea Dal Corso <dalcorso at sissa.it> > wrote: > constrained_magnetization='total' > > allows you to fix the magnetization vector. See example06 for > more > details. > > HTH, > > Andrea > > > > On Wed, 2013-09-25 at 11:51 +0200, Julen Larrucea wrote: > > Dear colleagues, > > Does anybody know how to set precisely the occupations on a > spin orbit > > calculation (lspinorb=.true.)? > > > > I have tried to occupations='from_input' but it does not > read the > > minority spin line, and constrained- and tot_magnetization > do not seem > > to work either. > > > > > > Thanks in advance > > > > > > Julen > > -- > > Dr. Julen Larrucea > > Postdoctoral researcher, > > BCCMS, HMI Group, University of Bremen > > Phone: +49 421 218 64582 > > Fax: +49 421 218 64599 > > http://www.larrucea.eu > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > -- > Andrea Dal Corso Tel. 0039-040-3787428 > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > -- > Dr. Julen Larrucea > Postdoctoral researcher, > BCCMS, HMI Group, University of Bremen > Phone: +49 421 218 64582 > Fax: +49 421 218 64599 > http://www.larrucea.eu > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
