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.
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