Dear Abraham, Thank you very much for the very useful information!
In the link from the Bilbao Crystallographic Server, I got the k-vectors for the bulk Brillouin zone, right? I am not seen (understand) how, from them, I can determine the k-points (and then the path) in a given plane, for example, for the (110) plane. I think (but I may be wrong) that if I put a path from the bulk when calculating the surface, I will waste computing resource, and some bands in the direction perpendicular to the plane will be null or flat. Regards, Hatuey ________________________________ On Wed, Jun 5, 2013 at 10:19 PM, Abraham Hmiel <[email protected]> wrote: Hi Hatuey, What you're looking for is here: http://www.cryst.ehu.es/cryst/get_kvec.html - find the space group for SnO2 and enter it in the box. The k-vector coordinates that SIESTA uses in a band structure calculation are in the first set of columns, "CDML." If you input coordinates this way, it is important to use "BandlinesScale ReciprocalLatticeVectors" in your .fdf file. Then, the manual page http://www.icmab.es/leem/siesta/Documentation/Manuals/siesta-3.1-manual/node55.html for information on how to define the path in k-space which will of course be implemented in your .fdf file. Defining the path in k-space has no implications for the density of states calculation. I always use the projected density of states output options, as I have a lot more control over what orbitals I'm looking at for my own analysis. That particular page is here: http://www.icmab.es/leem/siesta/Documentation/Manuals/siesta-3.1-manual/node60.html With PDOS, it is usually a good idea to have a finer k-grid than your SCF calculation. For example, if you are simulating a surface with a converged k-grid of: %block kgrid_Monkhorst_pack 6 0 0 0.0 0 6 0 0.0 0 0 1 0.0 %block kgrid_Monkhorst_pack The following k-grid may be suitable for a PDOS calculation: %block PDOS.kgrid_Monkhorst_pack 16 0 0 0.0 0 16 0 0.0 0 0 1 0.0 %block PDOS.kgrid_Monkhorst_pack De: Hatuey Hack <[email protected]> Para: "[email protected]" <[email protected]> Enviadas: Quarta-feira, 5 de Junho de 2013 11:17 Assunto: defining k path for surfaces Dear all, I am trying to calculate the band structure for different 2D systems. My systems consist in nanosheets of SnO2 obtained in the 101 and 110 direction from a tetragonal structure "grown" in the xy plane with the vacum in the z direction. I would like to know how to define the k path in the Brillouin zone for electronic band and DOS calculation. Best regards, Hatuey
