I am trying to run a TBTrans calculation using SIESTA package for a (2D material + organic molecule) (physisorbed on it) and I am getting an electrode setup error whose screenshot I have shared below. The same problem has previously been discussed before on the ResearchGate forum and I have attached the link to the discussion HERE
For the same, SIESTA suggests in the output file (SEE attached image above), that the given device atom coordinates have to be replaced with the expected device coordinates given in the file but could someone please tell where do the coordinates have to replaced in the AtomicCoordinatesAndAtomicSpecies block, as instructed in line 6 of the output image above? In line 4, it says to replace coordinates in the .TSHS file of the first step (Electrode (EL) calculation) but it is not in readable format.
I need help urgently regarding this issue and would be very grateful if someone could provide a solution to this.