[Pw_forum] spin orbit and custom occupations

[Julen Larrucea]

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
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> 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
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