[Wannier] Plotting specific atoms in xcrysden

A L m.tesseracted at gmail.com
Wed May 9 20:26:58 CEST 2018


I'm trying to reproduce figure 2,
https://journals.aps.org/rmp/article/10.1103/RevModPhys.84.1419/figures/2/medium
from the 2012 Rev. Mod. Phys. MLWF paper using example01 as a starting
point. I can't figure out how to make xcrysden plot the configuration shown
n the paper, this is the closest I have gotten so far
https://i.imgur.com/CTn9Z3O.png

The MLWF iso surface is only on a bond at the edge of the atoms shown, not
at the center, and when I increase the number of units repeated I end up
with more than I want for any configuration I choose. I also tried
explicitly running a pwscf calculation using 6 atoms in the configuration
shown in Figure 2, but haven't had luck with that either.  Cheers,

Aaron Mahler
Duke University
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