[Wannier] Trouble plotting MLWF in real space

[Jonathan Yates]

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




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