The ABINIT Users Mailing List ( CLOSED )

[ghada ameereh <ghaddosh@yahoo.com>]

Dear sir:
i solve the previous problem.that is;i used prtdos =1
for total DOS calculation ,and prtdos =2 for local DOS
(as tutorial).this didn't calculate the spin .so when
i changed the variable prtdos to 2 in two cases i get
the spin calculation .
i appreciate your help,thank you.
   ghada
--- Anglade Pierre-Matthieu <anglade@gmail.com> wrote:

> Again, I'm not an expert but I think that you can
> try to make a serie
> of computation with decreasing fixmom. If the total
> energies decreses
> with fixmom I think it would explain, partially, 
> why you do not get a
> magnetic system at the end.
> TRy for instance values like
> 10, 20, 40, 60, 80.
> 
> 
> 
> On 8/21/07, ghada ameereh <ghaddosh@yahoo.com>
> wrote:
> > Dear sir
> > the default value for 'fixmom' is = -99.9.but if i
> > want  to change it ,what the best value for that
> .can
> > i use positive integer?
> > --- Anglade Pierre-Matthieu <anglade@gmail.com>
> wrote:
> >
> > > You are right,
> > > My mistake. I lake experience with magnetic
> systems.
> > >
> > > Have you tried to play around with "fixmom" ?
> May be
> > > that would allow
> > > you to determine why your magnetization collapse
> ?
> > >
> > > Also are you sure of your convergence ?
> > > In some magnetic examples one had to use high
> values
> > > for variables like
> > > nnsclo, isecur, and npulayit.
> > >
> > > And last, what do you get if you try some dumb
> > > values for spinat ?
> > > Have you also check that ?
> > > I'm not sure of the following but magnetic
> system
> > > usually have
> > > multiple metastable states. Maybe your starting
> > > point leads you to
> > > something with no magnetism but another would
> give a
> > > very different
> > > result ?
> > >
> > > regards
> > >
> > >
> > > --
> > > Pierre-Matthieu Anglade
> > >
> >
> >
> >
> >
> >
>
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> 
> 
> -- 
> Pierre-Matthieu Anglade
> 



       
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