Could you please explain me what does mean by "
# Electrode 0 1
Equivalent Atoms (0, 0) (2, 71)
Regards,
Sayed M
I think that the detailed explanation of such part can be found in the manual.
"# Electrode 0, 1" may means two electrodes, i.e., left and right electrodes, which are indexed by 0 and 1, respectively.
"Equivalent Atoms (0, 0) and (2, 71)" means how the atoms in electrodes are aligned with the atoms in the center region.
(0,0)----> the atom with index 0 (i.e., the first atom) in the left electrode is aligned with the atom with index 0 in the center region.
(2,71)------> atom with index 2 (i.e., the third atom) in the right electrode is aligned with the atom with index 71 (i.e., the 72rd) in the center region.
The index of atom is determined by its position listed in your input file.
