Dear TranSIESTA user,
Has anyone use the TS.BufferAtomsRight (or TS.BufferAtomsLeft) option? In my run, the electrodes are the same material but not the same order, say, left Au(111) electrode is ABC and the right Au(111) electrode is BCA. So I prepare two electrodes. And for the SIESTA run, I want give a nice periodicity in the z direction, So I add two layers of Au(111) (i.e. B,C layers) to the last part of the geometry. And I set TS.BufferAtomsRight 24 (each Au layers has 12 Au atoms). In addition, all the atoms of the geometry structure have an increasing z coordinates. The SIESTA run and the TranSIESTA run are as usual. But I doubt the charge in the TranSIESTA run is not right. The total charge for the whole system including the buffer atoms is 1774 and as it gives in the SIESTA run. But I think since the two buffer layers are neglected in the TranSIESTA run, so the total charge in TranSIESTA run should be 1510 (1744-11*24). But it gives TranSiesta: Qsol,Qtot: 1774.092 1774.000 1.000 Is there something wrong or there is something I misunderstand? Please give some advice or some comments. Best Guangping 2011-06-13 Guangping Zhang
