Dear Artem,
It is very true that determining a k-path in a generic case is not that
straightforward. Here is a utility that does the job
https://github.com/rubel75/fold2Bloch-VASP/blob/master/utils/fold.m
Its output contains fractional coordinates of k-points. There will be a
bit of work to transform it to the wien2k *.klist format with a divisor.
When doing this, please keep in mind a fixed format for the *.klist
file. Can anyone remind the exact FORTRAN format string?
Best regards
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 9/24/2019 1:08 PM, Тарасов Артем Вячеславович wrote:
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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