[Pw_forum] charge density difference

[Peng Chen]

Dear Dr. Giannozzi ,

Thank you very much for the reply. There are some differences between the
results from these 2 approaches. I prefer the approach with relaxed
structure since there are a lot of stress for the unrelaxed structure.

On Thu, Jan 17, 2013 at 6:56 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> I don't think there is a "correct" way to perform
> the calculation you want, as opposed to an "incorrect"
> one. It depends what you want to show. Likely the difference
> between the two approaches will be invisible.
>
> P.
>
> On Tue, 2013-01-15 at 13:59 -0500, Peng Chen wrote:
> > Dear All,
> >
> >
> > I computed charge densities for two different spin states. There are
> > two ways:
> > 1) use experimental crystal structure without relaxation. The atomic
> > positions are exactly the same in two states.
> > 2) relax with fixed crystal dimensions (a, b, c). In this case, the
> > relaxed atomic positions are very close (difference <0.01\AA), but not
> > the same for two spin states.
> >
> >
> > The charge density difference for these two ways are different. I am
> > just curious which way will be  correct  to obtain the charge density
> > difference for two spin states?
> >
> >
> >
> > --
> >   Best Regards.
> >         Peng
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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>



-- 
  Best Regards.
        Peng
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