Dear Dr. Andersen, We are running spin polarized calculations at finite bias with the tbtrans version from siesta 3.1. In the tbtrans output there is a line for the Spin Up current as well as a line at the end of the file with another current value. We initially thought that the second values was the Spin Down current; however, we now think that this second value is actually the total current (Spin Up + Spin Down). Could you please confirm if this is the case, that is: is second current value in the output file is indeed the total current?
Looking closely at the tbtrans.F routine from both the siesta 3.1 tbtrans as well as the trunk-424 tbtrans, it seems that indeed, the current values is set to 0 outside the spin loop, so that for the second spin value (Spin Down) the current in not reset to 0. This is however not documented in the manual and it seems to us a bit awkward programming. Best regards, Diana M. Otálvaro Doctoral Candidate Computational Material Science MESA+ Institute for Nanotechnology University of Twente Enschede, Nederland [email protected]
