No transfer matrix generally happens when you do electrode runs without k-points, or if you are using a vacuum region along the semi-infinite direction (which is clearly wrong).
Try and figure out these two conditions for your input files. Den tors. 28. sep. 2023 kl. 22.00 skrev Mohammed Ghadiyali < mohammed.ghadiy...@kaust.edu.sa>: > Hello, > > I’m trying to reproduce the calculations form paper “Control of the local > magnetic states in graphene with voltage and gating”, it has three terminal > STM device I’m getting following error: > > Electrode el-1 has no transfer matrix. > The self-energy cannot be calculated with a zero transfer matrix! > Elec: transfer matrix has 0 elements. The self-energy cannot be > calculated. Please check your electrode electronic structure. > > Form the pervious forum post it could be due to two reasons: > > 1. Missing periodic boundary condition > 2. Incorrect semi-inf-direction > > I’ve checked both and it’s still giving me the error. > I’ve used the "-fdf TS.Analyze” for getting the pivoting scheme, it runs > and prints that the electrodes are perfect. > > I’ve attached the inputs of the electrodes and scattering region, as well > as the output of the scattering region with the error. > > PS. As I'm testing, I’m not using the magnetic moment to save cost and > time. > > Regards, > Ghadiyali Mohammed Kader > Post Doctoral Fellow > King Abdullah University of Science and Technology > > ------------------------------ > This message and its contents, including attachments are intended solely > for the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete > this message from your computer system. Any unauthorized use or > distribution is prohibited. Please consider the environment before printing > this email. > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence > (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Sn69R-oiAl1xdIb8Vk3x8f2oUaHeGqY_jTnIfZpUxhuIWJ0WrpSx6SyYFyDesXe15vBDC9kdKLTaQOd9qQ$ > ) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
