[Wannier] Principle layers

[Haichang Lu]

Dear All,
I am conducting lcr transport calculation while I found a message in the 
end of my unfinished calculation.
Reading CNNRAC_LCR.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 set number of unit cell in side the principle layers into 1 and number 
of wannier functions inside the principle layer into 54, which is the 
number of wannier function of a unit cell of lead.

I only put one unit cell in the left and right lead.

However, when I calculate your tutorial of example 15 of defect CNT, I 
found lcr need 4 Principle layers, with 2 at each end.

I wonder if only 1 unit cell at each lead is enough? Or more for buffer 
region.

And can anyone explain what is sorted index and unsorted index in 
principle layer sorting procedure?

-- 
Haichang Lu
Department of Engineering , University of Cambridge

Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, 
Cambridge
CB3 0FA, United Kingdom

St. Edmund's college
Tel: +44(0) 7778 392573