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
>>&
;
>> Thanks
>> Aakanksha
>> --
>> From: Ritwik Vatsyayan <ritwikvatsya...@gmail.com>
>> Sent: 7/3/2017 1:30 AM
>>
>> To: siesta-l@uam.es
>> Subject: Re: [SIESTA-L] Plotting Bandstructure in Siesta
>>
>> Dear Aaka
-
> From: Ritwik Vatsyayan <ritwikvatsya...@gmail.com>
> Sent: 7/3/2017 1:30 AM
>
> To: siesta-l@uam.es
> Subject: Re: [SIESTA-L] Plotting Bandstructure in Siesta
>
> Dear Aakanksha,
> Thank you so much for that t
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 Bandstr
t;
> 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
the calculation for
bandstructure. Hope it helps.
Regards
Aakanksha
-Original Message-
From: "Ritwik Vatsyayan" <ritwikvatsya...@gmail.com>
Sent: 7/1/2017 1:31 AM
To: "siesta-l@uam.es" <siesta-l@uam.es>
Subject: Re: [SIESTA-L] Plotting Bandstr
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
Dear Afsal ad Mohammad,
Thank you so much for your help!!
Regards,
Ritwik Vatsyayan
On Thu, Jun 29, 2017 at 1:44 PM, KAREEKUNNAN Afsal
wrote:
> Dear Ritwik,
>
> Ans-1 : The above high symmetry points are given in terms of reciprocal
> lattice vectors. So
Dear Ritwik,
Ans-1 : The above high symmetry points are given in terms of reciprocal lattice
vectors. So you need to use "BandLinesScale ReciprocalLatticeVectors". Also,
please not that the coefficients of the point K given above should be K:
(1/3,1/3,0).
Ans-2 : There is no need to make a
Dear Ritwik,
The symmetry points are correct. You should use
ReciprocalLatticeVectors
And it depends on you how to choose the symmetry line. I choose a loop so
to say but you can put only Gamma K and M. Check papers on your material
regarding this matter.
Best
Mohammad
On Wednesday, June 28,
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
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