[Wannier] Wannier Digest, Vol 151, Issue 3

[Xiangru Kong]

Hi Lorenzo,

Thanks. Does the sign of value in xsf file that make the plotting in
different color have some physical meaning?

Xiangru

On Mon, Aug 17, 2020 at 6:00 AM <wannier-request at lists.quantum-espresso.org>
wrote:

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>    1. Re: Is the phase of Wannier functions for plotting random?
>       (Lorenzo Paulatto)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 17 Aug 2020 10:57:17 +0200
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: wannier at lists.quantum-espresso.org
> Subject: Re: [Wannier] Is the phase of Wannier functions for plotting
>         random?
> Message-ID: <fc08f1aa-f9e9-f096-6986-5d9edadc3b22 at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Dear Xiangru Kong,
> Wannier functions can be chosen to be real, and this exactly what the
> Wanier90 code does.
>
> kind regards
>
> On 8/16/20 4:52 AM, Xiangru Kong wrote:
> > Hi All,
> >
> > I was trying to plot Wannier functions using Wannier90V1.2?+ VASP.
> > There are two Ru atoms in the supercell.
> > Using num_iter=0, dis_num_iter=1000 and a frozen?window for plotting the
> > Wannier function?in xsf format files.
> >
> > The band structures fit good with DFT, however the plotting phase of dyz
> > orbitals on the?two Ru atoms are the opposite (opposite colors
> > arrangement when plotted with VESTA)
> >
> > So the question is that does wannier90 generates Wannier functions with
> > random phase? Does this affect the hopping terms in Wannier90_hr.dat?
> >
> >
> > Xiangru Kong
> > Postdoc at Oak Ridge National Laboratory
> >
> >
> > _______________________________________________
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> >
>
> --
> Lorenzo Paulatto - Paris
>
>
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> End of Wannier Digest, Vol 151, Issue 3
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