Dear Zhendong, Transiesta expects that the 4 last atoms (TS.NumUsedAtomsRight 4) specified for the scattering input should match your electrodes which they do not.
from ERPositions.fdf 14.03085533 1.25249117 15.06766810 1 14.01268608 1.97774275 13.81153336 1 14.03077445 3.42790917 13.81176166 1 14.01262738 4.15304225 15.06746186 1 compared to end of SPositions.fdf 9.58701314 2.77061220 15.01634763 2 9.58700921 4.94591556 13.76039616 2 5.35387481 1.97707005 13.80844406 2 5.35387481 4.15244805 15.06439912 2 Best Regards Henrik 2010/10/7 Zhendong Guo <[email protected]> > Hello everyone > I am using transiesta to calculate the currents of graphene, I always > meet such error: ERROR: lastoR,NGR2 0 6 > 12 18 24 > 16 > ERROR: Unexpected no. orbs. in R elec. However the left electrode is all > right. The basic sets in the input files of left electrode and right > electrode are same except the coordinates of the atoms. > I will attach my input files. > Could you help me check them? Thank you in advance. > > >
