Re: [SIESTA-L] Plotting Bandstructure in Siesta

2017-07-08 Por tôpico sauluck
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 >>&

Re: [SIESTA-L] Plotting Bandstructure in Siesta

2017-07-07 Por tôpico Sunetra Das
; >> 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

Re: [SIESTA-L] Plotting Bandstructure in Siesta

2017-07-06 Por tôpico Ritwik Vatsyayan
- > 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

RE: [SIESTA-L] Plotting Bandstructure in Siesta

2017-07-03 Por tôpico AAKANKSHA SUD
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

Re: [SIESTA-L] Plotting Bandstructure in Siesta

2017-07-02 Por tôpico Ritwik Vatsyayan
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

RE: [SIESTA-L] Plotting Bandstructure in Siesta

2017-07-01 Por tôpico AAKANKSHA SUD
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

Re: [SIESTA-L] Plotting Bandstructure in Siesta

2017-06-30 Por tôpico Ritwik Vatsyayan
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

Re: [SIESTA-L] Plotting Bandstructure in Siesta

2017-06-30 Por tôpico Ritwik Vatsyayan
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

Re: [SIESTA-L] Plotting Bandstructure in Siesta

2017-06-29 Por tôpico KAREEKUNNAN Afsal
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

Re: [SIESTA-L] Plotting Bandstructure in Siesta

2017-06-29 Por tôpico MB MB
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,

RE: [SIESTA-L] Plotting Bandstructure in Siesta

2017-06-29 Por tôpico AAKANKSHA SUD
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