Hi, Den tor. 18. mar. 2021 kl. 22.03 skrev Dwaipayan Chakraborty < dc...@snu.edu.in>:
> Dear All, > > I am doing I-V calculations for a 2D sheet in the siesta 4.1-b4 version. > The electrode calculation has completed successfully but the scattering > region calculation is showing the error: > Please use siesta 4.1.5! Update immediately :) > > Electrode connectivity is not perfect, refer to the manual for achieving a > perfect electrode. > Did you read the manual? See section 10.4.2. Basically your orbital ranges extends beyond the neighbouring cell thus connecting to the 2nd nearest cell. This violates the calculation of the self-energy if one is not careful. > > Previously in the 4.0 version, I did the calculation with the same > structure without any problem. I have attached the electrode and scattering > region files for reference. > Yes, but 4.0 did not check for connectivity. And thus one could more easily do something unphysical in 4.0 and prior versions. > > Any help will be highly appreciated. > > Thanks, > Dwaipayan Chakraborty > -- > *Dwaipayan Chakraborty* > *Ph.D. Scholar * > *Department of Physics* > *School of Natural Science* > *Shiv Nadar University (snu.edu.in <http://snu.edu.in>)* > *Gautam Buddha Nagar, UP, India* > *Ph. No.: +91-8130593163* > > -- > 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/)
