[Wannier] Trouble plotting MLWF in real space

E. H. Smith ehs73 at cornell.edu
Mon Sep 23 19:09:57 CEST 2013


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?

Thanks,
E H Smith
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