[Wien] Using fold2Bloch for the path perpendicular to G-K

[Тарасов Артем Вячеславович]

Dear Wien2K users,

I have some difficulties with using fold2Bloch for nonsymmetric paths 
in the first Brillouin zone. Let’s consider the simple case of 
graphene supercell with size 2x2x1. In this case the first Brillouin 
zone represents a hexagon with three points of high symmetry: 
G(0;0;1/2) (in the centre), K(1/3;1/3/;1/2) (at vertices) и 
M(1/2;0;1/2) (in the middle of sides). Then I would like to get the 
unfolded band structure in the direction perpendicular to G-K. I tried 
to resolve this problem by two ways: 1) Calculating the path K (-2/3 
1/3 1/2) => K (1/3 1/3 1/2) (by K-points of the supercell) and 2) 
Calculating the long path by K-points of the primitive cell relative 
to the supercell’s vectors K (-8/3 4/3 1/2) => K (-2/3 4/3 1/2) => K 
(4/3 4/3 1/2). In both cases after unfolding and using the ubs_dots.m 
procedure I can see only points on the K point. How should I set the 
k-path for lapw1 -band, if my goal is getting the band structure in 
the direction perpendicular to G-K after unfolding?

Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
SPSU.