Hi, you might want to check the coordinates of the second carbon atom. (0.3333, 0.3333, 0.3333) means that the z-coordinate of the second atom is ~8 Angstrom, while that of the first is 0 Ang. Marcos probably made a typo in that post you areusing as a reference and meant (0.3333, 0.3333, 0.0) instead of (0.3333, 0.3333, 0.3333).
Roland On 17 September 2012 09:08, bedamani singh <[email protected]> wrote: > I am a new user of siesta and have been trying to find the bandstructure > of graphene. > > As the correct selection of K-points in the first brilluion zone is a > prequisite for calculating the bandstructure. I am at loss as how to find > the coordintes of K points in the reciprocal space. I have done > calculations from the reference ( > http://www.mail-archive.com/[email protected]/msg00935.html) with the > atomic positions at (0,0,0); (0.3333, 0.3333, 0.3333) in fractional > cordinates for C atoms and the lattice cell is used as > > LatticeConstant 2.44 Ang > > %block LatticeParameters > > 1.00 1.00 10.0 90.0 90.0 60.0 > > %endblock LatticeParameters > > Relaxation was done MD.VariableCell (.true.) and kgrid _Monkhorst_Pack > is used as > > %block kgrid_Monkhorst_Pack > > 6 0 0 0.0 > > 0 6 0 0.0 > > 0 0 1 0.0 > > %endblock kgrid_Monkhorst_Pack > > The coordinates of the Kpoints are calculated using a =1.42 angstrom in > the relations > > Gamma= (0,0,0) ; K= (2pi/a)(1/3,0,0) ; and M=(2pi/a)(1/3,1.732/9,0) and > used > > BandLinesScale pi/a > > %block bandlines > > 1 1.476 0.000 0.000 K > > 51 0.000 0.000 0.000 /Gamma > > 101 1.476 0.852 0.000 M > > %endblock bandlines > > I am tring to compare the observed bandstructure with those reported by > J. C. Charlier et al. (See the attached pdf file)(" Electron and phonon > properties of graphene: their relationship with carbon nanotubes" > DOI:10.1007/978-3-540-72865-8_21). But the two results are not matching. > The input fdf, my observed bandstructure and bandstructure of J. C. > Charlier et al. are attached. Anyone please help in finding the true > K-points. > >
