There isn't per see a problem with the calculations. When the transmission is low, increasing the ETA value will generally smear out the transmissions, lowering the overall T. Please do understand what the Eta value does and what it means in the physical picture.
Instead of looking at the transmission, I would look at the DOS on certain sites and check how they evolve with eta values, also take into account the energy spacing in your integration window. For example please carefully understand slide 6 in this presentation: https://github.com/zerothi/ts-tbt-sisl-tutorial/releases/download/v2021.05/Slide_Monday_0900.pdf The discussion about energies and eta values is very important in what you are experiencing. Den tor. 24. feb. 2022 kl. 22.03 skrev Sukhito Teh <sucitto...@gmail.com>: > Dear developers and users, > I am trying to calculate the spin polarized current flowing > through magnetic junction MoS2/graphene/MoS2 with Co as electrodes ( > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.165407). For > the spin up current (parallel to both Co electrode's spins), the > transmission function seems to retain its feature with increasing value of > TBT.Contours.Eta, but the transmission function for spin down current > varies greatly with it. > Does this imply my calculation with transiesta is actually problematic? Or > is it normal to use an Eta as large as 100 meV in order to get converged > results for tbtrans calculation? > I had attached the figures for transmission functions, and also input > files for the calculation. > Thank you for your attention. > > Link to Figures of Transmission Spectrum > https://ibb.co/kQ4kL70 > https://ibb.co/8P7JtbD > https://ibb.co/VVVkf8z > > Best regards, > Sukhito Teh > University of National Tsing Hua University > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- 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/)
