Dear experts,
I am trying to compute the quantum conductance of a defective single-layer graphene ribbon using Quantum ESPRESSO+Wannier90. I used an orthorhombic graphene cell with 24 atoms in it (let's anyway call it a unit cell) and created a 6x1x1 supercell out of it for nanoribbon. I have verified the pwscf validity of the "unit cell". However while doing the LCR transport part of the wannier90 calculations, I am getting an error:
Sorting techniques exhausted: Inconsistent number of groups among principal layers
I am convinced that I am missing something, especially regarding the definition of the principal layer. In theory and by checking some examples, I used 2 unit cells for the left lead i.e, 1 cell in 1 principal layer with 24 WFs matching the atoms. Similar for the right lead and the conduction layer has two unit cells. The size of 24 atom graphene unit cell is 8.43x7.30x20 A
I am attaching both the wannier90 I/P and O/P files. I would be grateful if someone could nudge me in the right direction.
PS: I even tried the flawless nanoribbon of the same size but the same error arose.