[Wien] fold2Bloch Question - Missing data points

[de Boer, Tristan]

Hi,

I'm trying to use fold2Bloch to compare the band diagrams of graphite 
and 4x4x1 supercells of graphite (with an expanded c-axis). I've made 
the supercells 1_P1 with a hexagonal geometry (a=b, gamma=120 deg) by 
making each atom unique so that the Brillouin zone has the same shape as 
graphite.

I've selected a k-path for the supercell case [(0,0,0) -> (1/3, 1/3, 0) 
-> (1/2, 0, 0) -> (0,0,0)] in xcrysden. The output klist_band file looks 
OK. I've run x lapw1 -band -p, x joinvec, and followed the directions in 
the guide. When I run fold2Bloch itself (with 4:4:1 folding input) there 
don't appear to be any problems, and I get feedback that the klist 
matches the vector file.

The issue I'm having is that using the ubs_dots.m file (having G to 
match the supercell, the k-path and the folds to [4, 4, 1]) yields a 
plot that looks correct, except that between the critical points there 
are these large gaps in the data. I've tried changing the k-path to a 
single line, but this didn't fix the issue. Increasing or decreasing the 
number of k-points in the band calculation also didn't fix the issue.

I've plotted the first three columns of the case.f2b file, and there 
appear to be discontinuities, but I'm not sure if this is an issue. I'm 
running WIEN2k 17.2 on linux compiled with ifort. Any suggestions or 
comments would be appreciated.

Best Regards,

Tristan