[Wien] Finding the right plotting window for Wannier functions

Brandon Gunn bgunn at ucsd.edu
Mon Feb 27 23:20:22 CET 2023


Hello,

I am attempting to plot a WF which is centered at (0 0 7.645) with a spread
of 0.405.

For the GaAs example, to plot a WF centered at the origin, lines 2-5 of
inwplot read:

-1 -1 -1 1
1 -1 -1 1
-1 1 -1 1
-1 -1 1 1

Using the following lines to shift the the L=7 unit cell results in the WF
displaying very far away from the displayed unit cell along the Z direction
in Xcrysden:

-1 -1 6 1
1 -1 6 1
-1 1 6 1
-1 -1 8 1

However, if I use the same lines as for the origin-centered GaAs WF, my WF
seems to plot only one unit cell away from the unit cell being displayed in
Xcrysden. Trying to walk in the z-coordinate by 1 u.c. does not seem to
move the WF.

Can someone please help explain which parameters to use in order to
properly view the WF centered at (0 0 7.645)?

Thank you,
Brandon
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