[Wannier] Principle layers

Haichang Lu hl432 at cam.ac.uk
Tue May 16 11:11:36 CEST 2017

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 WFs into principal layers

  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 

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, 
CB3 0FA, United Kingdom

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

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