Hi, I haven't checked your output. But you generally need to be even more careful about the electrode + extended electrode region in the device. You really need to make sure the potential is screened towards the electrode + constraining some atoms close to the electrode.
Den tor. 21. okt. 2021 kl. 22.03 skrev Karen Fidanyan < karen.fidan...@mpsd.mpg.de>: > Dear Siesta users, > > I try to run CG with TranSIESTA and face the following behavior: > 1. The first geometry step, which consists of SIESTA and then > TranSIESTA, is fine. > 2. But at the second step, which is TranSIESTA only, the total energy > goes to a high positive value and kind-of-converges to something > unreasonable (see siesta.out in the attachment). It happens even though > I constrain the electrode and 2 crystal layers directly adjacent to the > electrode. > > Do you know how to interpret it and what is the trick to make TranSIESTA > work with moving atoms? > > Many thanks, > Karen Fidanyan > PhD student > Max Planck Institute for the Structure and Dynamics of Matter > Hamburg, Germany > > > -- > 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/)
