[Wien] Finding the right plotting window for Wannier functions

[Rubel, Oleg]

Here is the UG for wien2wannier: https://github.com/wien2wannier/wien2wannier/blob/master/doc/wien2wannier_userguide.pdf
The case .inwplot file is discussed on Page 7. Fractional coordinates are mentioned there. Could it be that your result can be explained by fractional coordinates?

Oleg

> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> Brandon Gunn via Wien
> Sent: Monday, February 27, 2023 5:20 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Cc: Brandon Gunn <bgunn at ucsd.edu>
> Subject: [Wien] Finding the right plotting window for Wannier functions
> 
> 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