Choose the minimum number of atoms which you can build your whole structure based on lattice vectors. For example the unit cell of graphene in consist of 4 or 2 atoms, phosphorene is 4 and etc Based on your unit cell and the lattice constants calculate the reciprocal vectors. Draw your structure based on your reciprocal vectors and try to calculate the (x,y) of the edges. They will be M,K,S,Y .... THE (x,y) will be in your bandline block. Regards, Mehdi
_______________________ Mehdi Shamekhi MSc student of Electrical Engineering Department of Electrical Engineering University of Zanjan, Zanjan, Iran On Sun, Jun 24, 2018 at 00:36, Dinesh Thapa wrote: Dear Nick, I appreciate for your suggestions. I still get confused as you said that i am not calculating minimal Ag unit cell. What does it mean ? Since i took Ag-FCC structure as unit cell. Also, How could i get vertical lines and its label like K, L, M ... as high symmetric points in Band structure plot. sincerely, Dinesh On Thu, Jun 21, 2018 at 3:14 PM, Nick Papior wrote: In seems you need to do multiple things differently :1) too low mesh cutoff 2) you need to sample the brilloun zone sufficiently3) you are not calculating the minimal Ag unit cell The first two you need to converge sufficiently. Check the manual for details. -- Kind regards Nick Papior On Thu, 21 Jun 2018, 22:00 Dinesh Thapa, wrote: I tried to Plot band structure for Silver (Ag) using SIESTA But i am not getting good plot as that of VASP. Also, i could not get vertical lines on the particular high symmetric points. I tried to ayttach my input.fdf and JPEG of Band structure. Any body;s help in this is highly appreciated. with regards Dinesh
