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" <ritwikvatsya...@gmail.com> 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
