Dear siesta users I have seen several transiesta examples in siesta package (Test and Example directories); in all examples the value of k-point in z-direction, for the scattering and tbtran runs are not equal to one and it has high value for example A3~60. I think we have to have just one k-point in transport direction as we have open boundary condition in this direction.
If we have 3 steps as bellow to calculate the transmission 1-transiesta <electrod.fdf to calculate Hamiltonian and overlap matrix of electrods 2-transiesta <scat.fdf to calculate density matrix of scattering region ] 3-tbtran <scat.fdf to calculate transmission I think we should take A1*A2*A3 k-point for the electrode part as electrodes are periodic in 3 dimensions and A3 should be large for example A3=100 and A1 and A2 are like as standard DFT calculations. for the second part we should take A1*A2*1 k-point as the system is open in z-direction (A1 and A2 are same as electrode part). Finally for the tbtran run we need high k-point density in the periodic directions and just 1 kpoint in the z direction for example B1*B2*1 (B1, B2 > A1, A2). Would you please correct me if I misunderstood. I really appreciate your answer. Best Zara
