Re: [SIESTA-L] Plotting Bandstructure in Siesta
fold2Bloch > Hello All, > In regard to the ongoing discussion about band structure, I have a query > since I am newly working in this field of computational solid state > physics. > While calculating band structure, Is it absolutely necessary that I > calculate the band structure of a unit cell and not of a supercell? > If during structural relaxation I am using a supercell, will the > calculated > band structure of a supercell be the same as that of a unit cell band > structure in that case? How do I get the unit cell parameters from the > supercell relaxation output? Is there any code to extract the unit cell > data from the SIESTA output files for a supercell? > > Any hints in this regard is highly appreciated. > Thank you in advance. > > Sunetra Das > Dept. of Physics, > MMC College, > Kolkata, > India. > > On 6 July 2017 at 01:40, Ritwik Vatsyayan > wrote: > >> Dear Aakanksha, >> I am using XCrysDen version 1.5.60. >> >> >> Regards, >> Ritwik >> >> On Mon, Jul 3, 2017 at 1:53 AM, AAKANKSHA SUD >> > > 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 >>> 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 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
Re: [SIESTA-L] Plotting Bandstructure in Siesta
Hello All, In regard to the ongoing discussion about band structure, I have a query since I am newly working in this field of computational solid state physics. While calculating band structure, Is it absolutely necessary that I calculate the band structure of a unit cell and not of a supercell? If during structural relaxation I am using a supercell, will the calculated band structure of a supercell be the same as that of a unit cell band structure in that case? How do I get the unit cell parameters from the supercell relaxation output? Is there any code to extract the unit cell data from the SIESTA output files for a supercell? Any hints in this regard is highly appreciated. Thank you in advance. Sunetra Das Dept. of Physics, MMC College, Kolkata, India. On 6 July 2017 at 01:40, Ritwik Vatsyayan wrote: > Dear Aakanksha, > I am using XCrysDen version 1.5.60. > > > Regards, > Ritwik > > On Mon, Jul 3, 2017 at 1:53 AM, AAKANKSHA SUD > 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 >> 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 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
Re: [SIESTA-L] Plotting Bandstructure in Siesta
Dear Aakanksha, I am using XCrysDen version 1.5.60. Regards, Ritwik On Mon, Jul 3, 2017 at 1:53 AM, AAKANKSHA SUD 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 > 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 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 > 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/~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 >>> >> >> >
RE: [SIESTA-L] Plotting Bandstructure in Siesta
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" 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 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 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 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
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 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/~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 >> > >
RE: [SIESTA-L] Plotting Bandstructure in Siesta
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 -Original Message- 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 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
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 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 >
Re: [SIESTA-L] Plotting Bandstructure in Siesta
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 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 cyclic path while drawing the band > structure. You can choose Γ->M->K as well. > > Thanks & Regards > Afsal > PhD Student > JAIST Japan > > -- > *From: *"Ritwik Vatsyayan" > *To: *siesta-l@uam.es > *Sent: *Thursday, June 29, 2017 1:46:01 AM > *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 > >
Re: [SIESTA-L] Plotting Bandstructure in Siesta
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 cyclic path while drawing the band structure. You can choose Γ->M->K as well. Thanks & Regards Afsal PhD Student JAIST Japan From: "Ritwik Vatsyayan" To: siesta-l@uam.es Sent: Thursday, June 29, 2017 1:46:01 AM 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 | 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
Re: [SIESTA-L] Plotting Bandstructure in Siesta
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, 2017, Ritwik Vatsyayan wrote: > 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 >
RE: [SIESTA-L] Plotting Bandstructure in Siesta
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 -Original Message- 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
