[Wien] plot wave function

[Yundi Quan]

Thanks a lot.




On Fri, Jan 15, 2016 at 3:53 PM, Elias Assmann <elias.assmann at gmail.com>
wrote:

> On 01/15/2016 03:20 AM, Yundi Quan wrote:
> > I used lapw7 to generate case.psink which contains the wave
> > function on a grid. Is there a program available to plot the data?
> > I know that the wien2wannier has wplot2xsf routine which converts
> > the case.psink and case.psiarg files into case.xsf compatible with
> > xcrysden.
>
> Have you tried using wplot2xsf?  I haven't, but as far as I know, the
> formats output by lapw7 and wplot are the same, or at least very
> similar, so there should be a good chance you can use wplot2xsf.
>
> One important thing to keep in mind is that wplot2xsf discards the
> phase except for the sign.
>
> Otherwise, lapw7 should print the number of points per direction and
> the order (x changes fastest, z slowest, I believe).  Knowing this,
> you could re-order them so that your visualization program of choice
> understands.  Another alternative would be to use a manual grid
> (case.grid file) where the order is up to you.
>
> HTH,
>
>         Elias
>
> --
> Elias Assmann
>
> Wien2Wannier: maximally localized Wannier functions
>               from linearized augmented plane waves
>
>                      http://wien2wannier.github.io/
>       https://github.com/wien2wannier/wien2wannier/
>
>
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