[Wien] potential

[Yundi Quan]

Thanks Professor Marks. What I'm trying to do is to visualize \psi(r)^*
V(r) \psi (r) in real space for a layered material so as to show how the
potential changes from layer to layer.



On Wed, Aug 31, 2016 at 7:50 AM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> I am 99% certain that there is nothing which will do this
> automatically for you, some work will be required.
>
> I am pretty certain that you can use the R2V option in case.in0 to
> output vtotal. You would then need to do something like use lapw5 to
> generate a number of different slices, or use lapw3 (modified input)
> to generate the Fourier coefficients than do your own Fourier
> transform of them.
>
> N.B., you will have to pay attention to norms and be careful otherwise
> it will be GIGO.
>
> On Wed, Aug 31, 2016 at 9:25 AM, Yundi Quan <quanyundi at gmail.com> wrote:
> > Is there a way to convert the potential in case.vns and case.vsp into a
> real
> > space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and
> > \vec{c} respectively? Thanks.
> >
> >
> > Yundi
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
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