Greetings Developers, I am trying to do quantum transport calculations in a pristine graphene nanoribbon (72 atoms) made from an orthorhombic graphene unit cell (12 atoms). So I have used one unit cell per principal layer making sure two principal layers are on either lead side and the conduction area is of 2 unit cells. I am constantly getting the error message while employing automated c2c : Exiting....... Sorting techniques exhausted: Inconsistent number of groups among principal layers
I am using gamma_only calculation for transport. However, I observed that when
I used a denser 6x6x1 grid, the system was able to sort the structure into
desired principle layers but obviously stopped because transport only works at
the gamma point. I am not sure if it was a fluke because I am not able to
reproduce that again with the same denser grid input. One additional thing, in
my graphene unit cell (12 atoms) bandstructure, the dirac cone is at gamma
point.
I am attaching my wannier input files with this email. I would be grateful for
any suggestions.
Output:
Maximum imaginary part of the real-space Hamiltonian: 0.009808
------------------------------------------------------------------------------
Maximum real part of the real-space Hamiltonian at each lattice point
--------------------------------------------------------------
Lattice point R Max |H_ij(R)|
-1 2.225353
0 13.201661
1 2.225353
--------------------------------------------------------------
Number of unit cells inside the principal layer: 1
Number of Wannier Functions inside the principal layer: 30
------------------------- 2c2 Calculation Type: ------------------------------
Reading mod_Graphene_6x1.unkg file
Sorting WFs into principal layers
Inconsistent number of groups among principal layers: restarting sorting...
Sorting WFs into principal layers
Exiting.......
Sorting techniques exhausted: Inconsistent number of groups among principal
layers
I hope to hear from you soon.
Yours sincerely,
Yuvam Bhateja
Politecnico Di Milano
mod_Graphene_6x1.win
Description: mod_Graphene_6x1.win
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