Yes, there is a difference between the siesta and tbtrans. Siesta is a fully periodic calculation. TBtrans is a semi-infinite calculation where one or more directions are replaced by bulk electrodes. Additionally, TBtrans allows non-equilibrium calculations.
These two systems are not equivalent and thus one should not expect the same PDOS. As for the electrodes they are considered bulk so the PDOS calculated in the corresponding electrode (siesta) calculation would be correct. What changes is the PDOS in the scattering region (not bulk electrodes). Den tir. 12. mar. 2019 kl. 22.21 skrev El-abed Haidar < ehai2...@uni.sydney.edu.au>: > Hello! > I was wondering what is the main difference between PDOS calculation in a > SIESTA vs TbTrans run. > If I have any molecule sandwiched between two gold electrodes, should the > gold electrode's PDOS remain the same or not? > Any further explanation would be appreciated and thank you! > EL-Abed > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group > | School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > -- Kind regards Nick
