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 <ritwikvatsya...@gmail.com>
> 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 <ritwikvatsya...@gmail.com>
>> 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/~hadle
>> y/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
>>
>
>
