[Wannier] Calculating the eigenvectores by Wannier90

[Robert Peyton Cline]

Dear Ali,

I do not believe that's possible, at least not within the framework of the
Wannier code.  Typically, one uses Wannier90 to transform a
first-principles/DFT calculation (e.g. VASP), so if that first-principles
code allows you to view your eigenvectors, I would do that.

However, if you want to use the information from a Wannier minimization
(e.g. the converged unitary transformations), you could construct the full
Wannier Hamiltonian for your system, and then diagonalize it to find your
eigenvectors in terms of your Wannier orbitals.  You could use Eq. 20 in this
paper
<https://www.sciencedirect.com/science/article/pii/S0010465507004936?via%3Dihub>
and
replace R with R-R', scanning over all permutations of R and R' (set
write_hr = true and iprint = 3 or higher to get information about the
R-vectors in your *.wout file).  That may not be entirely useful, though,
depending on what you want to do with those eigenvectors.

Best,
Peyton Cline
Eaves Group, CU-Boulder

On Wed, Jul 31, 2019 at 6:26 AM Ali Dehghan <aldehghan at shirazu.ac.ir> wrote:

> Dear all,
>
> How can I compute eigenvectors (periodic part of the Bloch functions)
> using Wannier90? I'm really sorry if the question is so basic and simple.​
> Thanks for your time and consideration.
>
>
> Best regards,
>
> Ali Dehghan,
> Shiraz University, Iran
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