[Wannier] Trouble plotting MLWF in real space

[E. H. Smith]

Thank you for the suggestion. Since this is a slow calculation to run,
before I run it I would like to understand what's going on a bit better. I
was using wannier_plot_supercell=2 (the default value). The spread in real
space of the MLWF in question is about a quarter of my primitive cell size.
If it got truncated in a 2x2x2 supercell, is it likely that a 3x3x3 will be
better?


On Mon, Sep 23, 2013 at 1:18 PM, Jonathan Yates <
jonathan.yates at materials.ox.ac.uk> wrote:

>
> On 23 Sep 2013, at 18:09, E. H. Smith wrote:
>
> > Hello,
> >
> > When I plot the MLWF of my compound in real space using xcrysden, the
> isosurfaces do not correctly "wrap" from one side of the unit cell to
> another. That is, if I'm visualizing the MLWF of my Pb atom and the Pb atom
> is very close to the "top" of my unit cell, the MLWF is only plotted up to
> the "top" of the unit cell and is truncated at the edge of the unit cell
> (instead of continuing on the "bottom" of the next unit cell). This problem
> persists when I change the number of unit cells plotted and whether or not
> I extend the isosurface over all the unit cells plotted or keep it on just
> one. Here is a screen shot of this problem in action:
> >
> > http://i.imgur.com/bqjxgYA.jpg
> >
> > Has anyone encountered this problem? Is this an xcrysden problem or a
> wannier90 problem?
>
> Try increasing wannier_plot_supercell. The default is 2, I'm guessing 3
> might be ok. Remember that a WF does not have the periodicity of the unit
> cell.
>
> Jonathan
>
>
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1
> 3PH, UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/
>
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