[Wannier] Trouble plotting MLWF in real space

[E. H. Smith]

All right. Thanks for the information.


On Mon, Sep 23, 2013 at 6:23 PM, Jonathan Yates <
jonathan.yates at materials.ox.ac.uk> wrote:

>
> On 23 Sep 2013, at 22:30, "E. H. Smith" <ehs73 at cornell.edu>
>  wrote:
>
> > 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?
>
> The spread isn't particularly relevant here - assuming the WF are fairly
> localised. The issue is the location of the supercell relative to the
> position of your wannier function. By default W90 is plotting the WF in the
> supercell that contains the "home" unit cell, plus seven additional cells.
> But your WF is on the edge of this supercell. By plotting in a 3x3x3 box
> you should be plotting in a box that includes all of your WF (that's a
> guess, but if you look at the files you should be able to confirm it).
>
>  Plotting in a 3x3x3 cell is expensive - and it's clearly not the smart
> way to do this. Ideally one would plot in a small box centred on the WF you
> are interested in. It wouldn't be hard to modify the code to cope with that
> (it is on the to-do list)
>
>
>  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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