> Hallo SIESTA users! > > I have run my fdf to get the band structure for graphene and TIO2 Rutile. > I have made the visualization using gnubands and gnuplot. But then, I have > very much lines. Can anyone informs me why it can be happened? is there > any mistake?
Dear Yuly, it is difficult to tell without knowing details about your input/output, by looking just as your figures. The first impression is, you have many bands due to using of an enlarged supercell. A priori, you can easily estimate the expected number of occupied bands, simply counting 1*s, 3*p etc. for occupied states which enter as valence (in your pseudopotential), summing this up over all atoms of the unit cell. > And another things that I want to ask is, how to label the x-axis so that > we get the symmetry label on that (ex. Gamma, M, K etc.) I think they are not automatically produced by the Gnubands script, but knowing where they are on the abscissa axis (that's you who defined the number of k-points between the symmetric corner points, right?), you can hopefully add them by hand in your favourite plotting routine. Otherwise you can be inspired by more sophisticated scripts from other band structure codes (WIEN2k, TB-LMTO, ...); this part of work has nothing to do with the specifics of SIESTA. Best regards Andrei Postnikov > > I have attached the file of bands structure visualization > and here the K-point for graphene > %block Bandlines > 1 -0.500 0.000 0.000 M > 25 0.000 0.000 0.000 \Gamma > 25 0.3329 -0.6658 0.000 K > %endblock BandLines > > while for tio2 (rutile, space group 136) > %block Bandlines > 1 0.000 0.000 0.000 \Gamma > 20 0.000 0.500 0.000 X > 25 0.000 0.500 0.500 R > 20 0.000 0.000 0.500 Z > 25 0.000 0.000 0.000 \Gamma > 20 0.500 0.500 0.000 M > 25 0.500 0.500 0.500 A > 20 0.000 0.000 0.500 Z > %endblock BandLines > > Thank you, > > Best Regards > > Yuly Kusumawati > > Laboratory of Computational Chemistry > Institut Teknologi Bandung (ITB) > > > -- > > http://www.its.ac.id >
