Dear Transiesta users, I don’t know how to determine correct k point sampling for the Transiesta as well as Tbtrans calculations.
In details, I have determined k-point sampling for the electrode of my system from the energy convergence test, that leads to the following sampling %block kgrid_Monkhorst_Pack 1 0 0 0.0 0 2 0 0.0 0 0 4 0.0 %endblock kgrid_Monkhorst_Pack Must the k grid along the transport direction (i.e. kz) be increased to simulate the semi-infinite lead (electrode)? Moreover I know that, the denser k-point sampling must be used to calculate the transmission using Tbtrans utility. Must kx and ky be increased? For Tbtrans calculation or both of Transiesta and Tbtrans calculations? (Also I know that kz only is utilized to calculate siesta calculation in the scattering region.) Finally, how to converge the k-point sampling for the transmission calculation? It will be highly appreciated your comments and guidances. Thanks in advance, Best regards, Nadia Salami
