[Wannier] Trouble plotting MLWF in real space

[Jonathan Yates]

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





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