Thank you so much for your answer. Do I need to use more buffer layers?
I am currently using semiconducting MoS2 nanoribbons (1D system) with a bandgap of about 0.5 eV. Would changing to metallic MoS2 nanoribbons improve convergence? Do you mean I should increase the cutt-off energy? On Tue, Jun 16, 2020 at 12:36 AM Nick Papior <[email protected]> wrote: > 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/) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
