Hi Ritwik
It would be better if you use xcrysden to know the high symmetry pts. And using
xcrysden you can easily generate the kpoints based on the brillouin zone.and
its necessary to use a cyclic closed path. We are defining a region of
brilliouin zone and by repeating it we can define whole zone so its necessary
to specify the cyclic path. And specifying the number of intersections between
two k points is also necessary. Regarding the reciprocal lattice vectors or
fractional it depends like in which coordinates you are specifying the kpoints.
I insist that you should use xcrysden or some other kpoint generating software .
Hope it helps..
Regards
Aakanksha
-----Original Message-----
From: "Ritwik Vatsyayan" <ritwikvatsya...@gmail.com>
Sent: 6/29/2017 1:32 AM
To: "siesta-l@uam.es" <siesta-l@uam.es>
Subject: [SIESTA-L] Plotting Bandstructure in Siesta
Dear Siesta Users,
I am working on a system with a hexagonal
lattice, and I want to plot the bandstructure for the same.
I read online at: https://lampx.tugraz.at/~hadley/ss1/bzones/hexagonal.php
that the high symmetry points of the first Brillouin zone of a simple hexagonal
lattice are:
Γ: (0,0,0)
M: (1/2,0,0)
K: (2/3,1/3,0)
H: (2/3,1/3,1/2)
A: (0,0,1/2)
L: (1/2,0,1/2)
These points are in the fractional format. I want to plot the bandstructure
using these points.
In the fdf file, we must declare the BandLinesScale. For these co-ordinates,
would the format be : ReciprocalLatticeVectors or pi/a ?
Also, for plotting the bandstructure, do we need to make a cyclic path, for
example, Γ->M->K->Γ ? Or can we stop at Γ->M->K as well?
I would be grateful if anyone can help me out in this. Thank you for your time.
Regards,
Ritwik Vatsyayan
Pre-Final Year Undergraduate
Electronics and Communication Engineering
Indian Institute of Technology, Guwahati
