Hi, 1. Great that you are using buffer atoms to get the *correct* behaviour of your electrodes 2. However, you are using MoS2 as electrodes, which is semiconducting. This is not a good idea since the NEGF formalism requires the electrodes are *bulk-like* and this cannot be enforced if the screening distance is very long. This is the case for semi-conducting electrodes. 3. Your other convergence parameters are very low, you really should first converge the basic MoS2 setup for k-points, mesh-cutoff etc. but in general, if you have semi-conducting electrodes, you shouldn't use NEGF unless you are being really careful. :)
Den lør. 13. jun. 2020 kl. 22.00 skrev Seyed Mohammad Tabatabaei < [email protected]>: > Dear all, > > I am doing a TranSIESTA calculation for the following system. > > [image: image.png] > > However, I cannot converge the density matrix no matter how small my > mixing weight is. > > I would be grateful if you help me with it. My output file is also > attached. > > Best regards, > > > > -- > 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/)
