[Wien] Plotting probability density of QWS

[Peter Blaha]

I guess in plotting the real charge density you will not see too much, or it will be
very difficult to find out what you really want to plot.

a) Selekct a certain k-point, most likely Gamma
b) x lapw2 -qtl
c) plot the partial charges inside each sphere for all the eigenvalues (individually) as
    function of the layer. (case.qtl)
I imagine, with this you can find out which of the many states shows these quantum well beats.
Once you have identified which eigenvalue it is, you may run x lapw2 for a small E-window to
get the real charge density and plot it with lapw5.

Am 13.01.2011 13:53, schrieb Bartosz Slomski:
> Dear users,
>
> after performing band structure calculations on free-standing films, I would like to plot the
> electron density versus the layer-resolved thickness, to see the typical quantum well beatings, such as known from the particle-in-a-box model.
>
> In the mailing list I couldnt find any hints on that, how to perform this.
>
> With best regards,
>
> Bartosz
>
>
>
>
> Thanks,
>
> Bartosz
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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