[Wannier] Initial choice for projection

Young-Su Lee lee0su at kist.re.kr
Fri Oct 30 02:20:24 CET 2009


>I thought "random" means pz orbital on each carbon and s orbitals on random 
>places (according to the user manual). But, still, it can't be a good
>choice as you said. Where should I look to get H-matrix?

Yes, you are right. I got confused.
To get H-matrix, turn on hr_plot option:

hr_plot = .true.

then you'll have seedname_hr.dat
If you run transport part, then the code outputs "Maximum imaginary part of the real-space Hamiltonian".

>In nanotube case, I have at least an example to compare. But, if I have a
>system that has never been investigated, how do I know that the results of
>W90 calculation are correct if the results depend so much on the initial choice of projection?

But, if you start from reasonably good initial guesses, they'll give you the same WFs after dis+loc in most (not all) cases.
  
You may check things like these
 1) Do WFs match well with our chemical intuition of (anti-)bonding?
 2) Are all the elements of H matix real?
 3) Do the interpolated band structure look okay?

Young-Su





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