Hey,it is usually easier to specify the coordinates of the high symmetry points for band structures in terms of fractions of the reciprocal lattice vectors. This can be done by using " BandLinesScale ReciprocalLatticeVectors" instead of "BandLinesScale pi/a".
In any case, I took your initial input file, corrected Marcos' typo for the atomic coordinates and run a band structure calculation. The resulting band structure looks ok. I attached both my input file and a plot of the band structure.
Roland
Thanks for your patience. I have anticipated the graphene structure of Marcos was 2-dimensional and done calculations. I should be more carefull. Well, I have taken graphene structure this time with four C atoms and seen the structure and consequently the bandstructure is calculated. The mismatch of my bandstructure with the reported one happens again. To be more specific, my question what is the rule for determining coordinates of K-points like, K, M, Gamma in the reciprocal space. My input fdf andbandstructures are attached.Thanks you
graphene.fdf
Description: application/vnd.fdf
bands.pdf
Description: Adobe PDF document
