Band-structures are typically a quantity that is of interest in the minimal unit-cell representation of the electrodes, and/or the periodic minimal part of the scattering region.
The bandstructure of the full device is somewhat difficult to interpret. Den fre. 24. aug. 2018 kl. 22.13 skrev ANKITA JOSHI <[email protected]>: > Dear SIESTA users, > > I am bit confused regarding the band structure calculations. The procedure > followed to calculate band structure is: > > 1. First I did full relaxation of the system electrode-molecule-electrode. > 2. Then, using the optimized coordinates of the system > electrode-molecule-molecule, I have done the band structure calculations. > > Is this the correct approach? Also, how to do the band structure > calculation only for the scattering region? > > Thanks > Ankita > -- Kind regards Nick
