Suppose I want to simulate a periodic crystal. I can do it using periodic DFT, or I can use a two-probe configuration in which the left electrode, the scattering region and the right electrode are all the same material. These two methods shall give the same total energy. I want to know is it possible in current version of siesta? Thank you very much!
It isn’t with TranSiesta, one cannot fully trust the total energy from a transiesta calculation.