Dear Aakanksha,
Thank you for suggesting XCrysDen. I wanted
to know that when you are using xcrysden to generate the k-points, what is
the extension of the file you use as the input? I tried using the
SystemLabel.xyz file, but it doesn't give me the option for making k-path.
Is there some other file generated by Siesta which can be used?
Regards,
Ritwik Vatsyayan
On Thu, Jun 29, 2017 at 1:59 AM, AAKANKSHA SUD <[email protected]>
wrote:
> 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
> ------------------------------
> From: Ritwik Vatsyayan <[email protected]>
> Sent: 6/29/2017 1:32 AM
> To: [email protected]
> 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
>
