Parwana HABIBI wrote: > Dear all, > > I have a question about band calculation. I would like to calculate a > band structure for my system, which I can do. There is a surface state, > and I would like to study this particular state within the band > structure. Therefore, I need to chose the specific band concerning the > surface state. In PWSCF input file, there is only 'nbnd' tag that marks > the nuber of bands I want to calculate. > How can I chose that band among the number of bands I'm calculating? I.E > among the nbnd number of bands, how can I only plot my concerned band? > > Thanks, >
Dear Parwana, 1) in the calculation, you need to include all the occupied bands (plus some, for a metal). You cannot "calculate" only one band. 2) After you have finished a successful calculation, the plotting subroutines allow you to choose which band you want to plot (the second, the seventh, etc...) at which k-point. 3) if your surface state is not isolated (i.e. if anywhere in the Brillouin zone it crosses other bands), then you have no other choice than to "disentangle" it. See e.g. this http://arxiv.org/abs/0910.1748 from the SIESTA group. nicola -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
