[Wannier] Wannier Digest, Vol 202, Issue 5

[SHUBHAM PATEL]

Dear Stepan,
Thank you very much for your email and information.
I want to access the WFs in a data form so that I can use that for my
investigation. The UNK files are binary files - do you know how I can
access the data stored in the UNK files? Indeed I can plot the WFs.

I have another query. Suppose I can't access the WFs data. In that case can
I diagonalize the Wannier Hamiltonian matrices and calculate the
eigenvectors. Are these eigenvectors similar to the Wannier functions I am
looking for?

Thanks again.

Sincerely,
Shubham

On Wed, Jun 18, 2025 at 11:00 AM <wannier-request at lists.quantum-espresso.org>
wrote:

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>    1. Re: Wannier functions storage (Stepan Tsirkin)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 17 Jun 2025 15:49:54 +0200
> From: Stepan Tsirkin <stepan.tsirkin at ehu.eus>
> To: wannier at lists.quantum-espresso.org
> Subject: Re: [Wannier] Wannier functions storage
> Message-ID: <dbf9ad19-a507-48b1-b046-59679b035c56 at ehu.eus>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> Dear Shubham,
>
> in general Wannier90 stores in the chk file the "U matrices" for each
> DFT code those determine the WFs.
>
> If you are asking about real-space representation of WFs, those are
> stored in the UNK files, if plot_WF=True.
>
> Regards,
>
> Stepan Tsirkin,
>
> EPFL, Switzerland,
>
> On 6/15/25 11:28, SHUBHAM PATEL wrote:
> > Dear community,
> >
> > I would like to know in which file of the Wannier90 calculations the
> > Wannier functions are stored?
> >
> >
> > Thank you in advance.
> >
> > Sincerely,
> > Shubham Patel,
> > Senior Research Fellow,
> > Department of Physics,
> > IIT Kharagpur,
> > India
> >
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> End of Wannier Digest, Vol 202, Issue 5
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