Dear Ritwik
I am happy that my suggestions were helpful to you. I was just wondering
that how did you open .xyz file in xcrysden because such files cannot be opened
in it. Perhaps you are using some other version.I would really appreciate if
you could tell me that which version of xcrysden are you using that supports
.xyz file.
Thanks
Aakanksha
-----Original Message-----
From: "Ritwik Vatsyayan" <ritwikvatsya...@gmail.com>
Sent: 7/3/2017 1:30 AM
To: "siesta-l@uam.es" <siesta-l@uam.es>
Subject: Re: [SIESTA-L] Plotting Bandstructure in Siesta
Dear Aakanksha,
Thank you so much for that tip. I was normally
using the .xyz file generated from siesta run after optimizing the geometry,
but I guess that will not give the information about the k-points.
I really appreciate your time and effort in this.
Best Regards,
Ritwik
On Sat, Jul 1, 2017 at 7:24 AM, AAKANKSHA SUD <aakankshasood0...@gmail.com>
wrote:
Hi ritwik
Could you please elaborate the steps you followed. First you have to optimise
the geometry . So after optimisation you will get .xv file. There is a utility
in siesta xv2xsf . Use that to generate .xsf file.Now open that file in
xcrysden and generate the kpoints. After that do the calculation for
bandstructure. Hope it helps.
Regards
Aakanksha
From: Ritwik Vatsyayan
Sent: 7/1/2017 1:31 AM
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] Plotting Bandstructure in Siesta
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 <aakankshasood0...@gmail.com>
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
Sent: 6/29/2017 1:32 AM
To: 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
