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

[Oleg Rubel]

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: rubelo at 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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