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

[Oleg Rubel]

Dear Artem,

thanks for sharing the modification.

> use it for non-symmetric paths. When I choose the path: [-4/3; 2/3; 1/2] 
> – [-1/3; 2/3;1/2] – [2/3;2/3;1/2]
> in fold.m and use obtained k-points for forming .klist_band, ubs_dots.m 
> cannot find any k-points on

There are 2 reasons:

1) f2b will bring all k-points after unfolding within the range of 
[-1/2, +1/2]. So you will not see the point -4/3 or 2/3 for that reason. 
If you want to see them, you would need to adapt the plotting script by 
adding periodic images of the BZ to fulfill the need.

2) It is not always possible to put a k point on the path exactly due to 
the numerical precision. In your case it is related to the divisor (600 
you selected, but I would suggest going higher). The code looks for k 
points on the path by measuring their distance to the path and applying 
this if statement:
	if dist < eps % k-point is on the path
Here 'eps' is a small number (numerical precision). With the coarse 
divisor you can easily miss the path. Perhaps you can then play with 
this if statement and give a larger value instead of eps, but it cannot 
be greater than the distance between k points on the path.


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