Dear all, I would like to study transport through multilayer graphite, for which I expect singular transport, if any, only at the high symmetry K point graphite. Hence I would like to define a K for transiesta that explicitly includes that point and some grid around it, but I have found no direct way to do that. Perhaps someone has encountered a similar issue?
I know that I can specify the kpoint sampling in siesta and transiesta either by setting the flags: 1- kgrid_cutoff or 2- the block kgrid_Monkhorst_pack and in addition, if running siesta, 3- as a list when defining BandLines. Can I alternatively specify a particular list of K points to sample? I presume that since my in-plane lattice vectors are commensurate and K has coordinates of [1/3 1/3] in units of the reciprocal lattice vectors, that if I specify the block %block kgrid_Monkhorst_pack 24 0 0 0 0 24 0 0 0 0 1 0 %endblock kgrid_Monkhorst_pack with a number of subdivision divisible by 3 in the first two lines (here 24) I would probably sample K. To make sure this is true, I specified WriteKpoints = .true., which gave me the coordinates of each kpoint in bohr^-1. In principle, I can manipulate that data to find the coordinates of each kpoint in units of rec.lattice vectors, true, but doesn't the program in any of its subroutines write down the coordinates of the kpoints in units of rec.latt. vectors? Can I access this list? Thank you in advance for your attention and help, Diana Diana Otálvaro [email protected] Computational Material Science MESA+ Institute for Nanotechnology University of Twente Carre 4049 Postbus 217 NL-7500 AE Enschede tel: +31-53-489-2986
