I am a new user of SIESTA. I am trying to calculated the band structure a pi-conjugated polymer. I have searched in the SIESTA-L, I have found that I need a blocklabel such as
BandLinesScale ReciprocalLatticeVectors %block BandLines 1 0.0 0.0 0.0 # Gamma-point 20 0.5 0.0 0.0 # X-point etc %endblock BandLines I have to add: WriteBands True I have some questions: 1)I noted that BandLinesScales can be scaled by ReciprocalLatticeVectors or pi/2, which is the differece? 2) The first colum indicates the grid between two consecutive points. How Can I know what value Must I use? What k-points (gamma, x, L, etc) Must I use? Does it related with WirteKpoints, WreteEigenvalues and Writekbands? 3) Finally. I know about GnuPlot, Does anyone tell me some program for view the band structures? Does some program for Windows operative system? Thanks a lot Gregorio
