Dear all, I would be thankful if you help me with this question. Namely, I am studying a graphene TranSIESTA example located at http://dipc.ehu.es/frederiksen/tstutorial/index.php/Graphene. A tarball is provided there which contains two folders to calculate the transmission of graphene sheet. My question is regarding the calculations in the "small-supercell" folder. Particularly, after the scattering calculation is finished, when I use tbtrans to calculate the transmission, if I change the Monkhorst-Pack sampling in the .fdf file to the following:
%block kgrid_Monkhorst_Pack 1 0 0 0.0 0 20 0 0.0 0 0 10 0.0 %endblock Kgrid_Monkhorst_Pack the transmission "does not come to zero at zero energy". But "it comes to zero when using the original Monkhorst-Pack grid", i.e. : %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 20 0 0.5 0 0 10 0.5 %endblock Kgrid_Monkhorst_Pack As can be seen, I have only changed the values of displacements in the %block kgrid_Monkhorst_Pack and nothing else was changed in the .fdf file. Apparently, by changing the displacements, I have missed the K point of graphene but I can not figure out the mechanism of this. Any help to clarify what is going on is indeed welcome. Bests, Mohammad,
