[Wannier] wannier WF and Hamiltonian

[szaboa]

Dear Liping Chen,

You should add an LWRITE_UNK = .TRUE. line in the INCAR file to make 
vasp produce those UNK files.

Regarding your second question: The matrix elements should be real 
indeed. As far as i know, having nonnegligible imaginary parts usually 
means that the program converged to a fals minimum. You should probably 
specify different initial projections.

Best regards,
Aron Szabo

On 2014-01-30 19:37, Liping Chen wrote:
> Dear wannier users,
>
> I want to show the wannier WF with xcrysden. I find that there is an
> example (the first one) in wannier90 tutorial. It seems that the UNK*
> files should to be prepared in advance. It's easy to get them by
> PWSCF. But now I'm using VASP. I've tried to check the WAVECAR from
> VASP. It seems that the WAVECAR for the coefficients is written like
> this:
> ##################################################
> do ik=1,num_kpoints
>   do iband=1,nband
>     do iplane=1,nplane
>       coeff(iplane,iband) ! write the coefficients
>     enddo
>   enddo
> enddo
> ##################################################
> The number of plane waves (nplane) is not the same for all the
> kpoints (ik). I don't know the relationship the number of plane waves
> and the ngx, ngy, ngz written in the beginning of the UNK* files. How
> to get the UNK* files from VASP so that I can get the WF from wannier
> and then plot it?
>
> In the previous discussion of "how to calculate fermi surface with
> VASP and WANNIER90", it seems that Jonathan said WF should be real.
> Then should the Hamilton matrix <0n|H|Rm> and the position matrix
> <0n|r|Rm> in WF basis be real accordingly? But when I print out
> hamiltonian matrix with "hr_plot = true", it's not real but complex
> with unignorable imaginary part. Is it wrong or not?
>
> Thanks in advance!
>
> Liping Chen
> Department of Chemistry
> University of Rochester
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