Dear Aakanksha,
I am using XCrysDen version 1.5.60.
Regards,
Ritwik
On Mon, Jul 3, 2017 at 1:53 AM, AAKANKSHA SUD <[email protected]>
wrote:
> 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
> ------------------------------
> From: Ritwik Vatsyayan <[email protected]>
> Sent: 7/3/2017 1:30 AM
>
> To: [email protected]
> 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 <[email protected]
> > 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 <[email protected]>
>> Sent: 7/1/2017 1:31 AM
>> To: [email protected]
>> 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 <
>> [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/~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
>>>
>>
>>
>
