The lower limit is the system size which only has interactions with its nearest neighbour unit-cell. In siesta 4.1 beta transiesta will tell you whether the electrode is too small, but it will not tell you whether it can be made smaller. You can deduce the minimum size of your electrode from your basis range. Your basis range is the minimum length of your electrode along the semi-infinite direction. However, periodicity will often force you to use a longer one.
2017-04-07 11:05 GMT+02:00 MB MB <mb201...@gmail.com>: > Dear Nick Papior, > > I am simulating the transport properties of defects, like vacancies and > line defect, in monolayer MoS2. I want to keep the leads as small as > possible so that I can increase the number of atoms in the central region > in order to calculate these effects as accurate as possible. Therefore, I > was wondering how do I select the number and size of the leads tp get the > best performance?? How do I know what the down-limit is? > > Best regards > Mohammad Bahmani > -- Kind regards Nick
