Dear SIESTA users, I am a little confused using TranSIESTA.
It is advised that the geometry of scattering region(SR) should be optimised in SIESTA before calculating its transmission in TranSIESTA. My questions are: 1. if the SR is relaxed in SIESTA, is it necessary to relax it again in TranSIESTA when calculating the transmission. (I ran several testing model, the SR is optimized again in TranSIESTA) 2. can I relax the SR in TranSIESTA directly. (if MD.NumCGsteps is set to a non-zero number in Transiesta) 3. what is the difference between 1 and 2. In a TranSIESTA run, the Hamiltonian matrix of SR (and atomic force) is calculated first using SIESTA, then TranSIESTA begins by reading two TSHS files. So what is the point to run optimization of SR in SIESTA separately from TranSIESTA. Any thoughts would be appreciated. Thank you in advanced. Regards, Chengbo
