You have used a pretty large supercell and simulating a system with weak periodicity. In this case, band structure is not relevant at all.
From: deepak srinivasan Sent: Monday, May 02, 2011 11:49 PM To: [email protected] Subject: Re: ??: [SIESTA-L] .bands file not getting generated Hi Can someone say me if my choice of 60 Angstorms as Lattice Constant correct for my AGNR structure which has lattice vectors 10.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 22.9814956361 0.000000000000000 0.000000000000000 0.000000000000000 51.15096 and z coordinates vary from 5 Ang to 48 Ang My whole structure has no repeating element in it so i assumed a lattice constant that is larger than 48 Ang -- regards deepak 3rd Year Under Graduate Electronics Design and Manufacturing IIIT (D&M),Kancheepuram IIT Madras Campus,Chennai
