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 Best regards, *Abraham Hmiel* Katherine Belz Groves Fellow in Nanoscience Xue Group, College of Nanoscale Science and Engineering at SUNY Albany http://abehmiel.net/about
