[Wannier] Wannier Digest, Vol 151, Issue 4
Xiangru Kong
kongxru at gmail.com
Fri Aug 21 21:47:48 CEST 2020
Hi Jae-Mo Lihm,
Thank you very much. It really does help.
Xiangru
On Tue, Aug 18, 2020 at 4:41 AM <wannier-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. Re: Wannier Digest, Vol 151, Issue 3 (Xiangru Kong)
> 2. Re: Wannier Digest, Vol 151, Issue 3 (Lorenzo Paulatto)
> 3. Re: Wannier Digest, Vol 151, Issue 3 (Jae-Mo Lihm)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 17 Aug 2020 17:22:43 -0400
> From: Xiangru Kong <kongxru at gmail.com>
> To: wannier at lists.quantum-espresso.org
> Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3
> Message-ID:
> <
> CAKn7Z0k6znDdWw+3oni8jXPpjXLDGNj6RZ_JB_osdGkdY-s9yg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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:
>
> > Send Wannier mailing list submissions to
> > wannier at lists.quantum-espresso.org
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> > https://lists.quantum-espresso.org/mailman/listinfo/wannier
> > or, via email, send a message with subject or body 'help' to
> > wannier-request at lists.quantum-espresso.org
> >
> > You can reach the person managing the list at
> > wannier-owner at lists.quantum-espresso.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Wannier digest..."
> >
> >
> > Today's Topics:
> >
> > 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
> > >
> > >
> > > _______________________________________________
> > > Wannier mailing list
> > > Wannier at lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/wannier
> > >
> >
> > --
> > Lorenzo Paulatto - Paris
> >
> >
> > ------------------------------
> >
> > Subject: Digest Footer
> >
> > _______________________________________________
> > Wannier mailing list
> > Wannier at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/wannier
> >
> >
> > ------------------------------
> >
> > End of Wannier Digest, Vol 151, Issue 3
> > ***************************************
> >
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> ------------------------------
>
> Message: 2
> Date: Tue, 18 Aug 2020 10:05:59 +0200
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: wannier at lists.quantum-espresso.org
> Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3
> Message-ID: <e85ed85e-f065-c3d4-d895-cb8f9d798698 at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> >
> > Thanks. Does the sign of value in xsf file that make the plotting in
> > different color have some physical meaning?
> >
>
> I would say that, in general, wavefunctions do not have any physical
> meaning. Their square modulus that is a probability density, but I guess
> you know this already.
>
> cheers
>
> --
> Lorenzo Paulatto - Paris
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 18 Aug 2020 17:40:54 +0900
> From: Jae-Mo Lihm <jaemolim96 at gmail.com>
> Cc: wannier at lists.quantum-espresso.org
> Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3
> Message-ID:
> <CAMBWyVzz2F0yWQkvvGpfT+g=Udapr8+w=
> BCvz39fE7gWzPppMQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Xiangru Kong,
>
> In addition to what has been said, also note that in Wannier90, the global
> phase of the plotted Wannier functions is different from the phase of the
> actual WFs (i.e. those used to compute matrix elements). For real-valued
> WFs, the sign can be different.
> See lines 1201-1219 of plot.F90:
> https://github.com/wannier-developers/wannier90/blob/develop/src/plot.F90
>
> You can try commenting out the line "wann_func(:, :, :, loop_w) =
> wann_func(:, :, :, loop_w)/wmod" to see whether the "actual" WFs have the
> same phase.
>
> Regards,
> Jae-Mo Lihm
> Seoul National University
>
> 2020? 8? 18? (?) ?? 6:23, Xiangru Kong <kongxru at gmail.com>?? ??:
>
> > 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:
> >
> >> Send Wannier mailing list submissions to
> >> wannier at lists.quantum-espresso.org
> >>
> >> To subscribe or unsubscribe via the World Wide Web, visit
> >> https://lists.quantum-espresso.org/mailman/listinfo/wannier
> >> or, via email, send a message with subject or body 'help' to
> >> wannier-request at lists.quantum-espresso.org
> >>
> >> You can reach the person managing the list at
> >> wannier-owner at lists.quantum-espresso.org
> >>
> >> When replying, please edit your Subject line so it is more specific
> >> than "Re: Contents of Wannier digest..."
> >>
> >>
> >> Today's Topics:
> >>
> >> 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
> >> >
> >> >
> >> > _______________________________________________
> >> > Wannier mailing list
> >> > Wannier at lists.quantum-espresso.org
> >> > https://lists.quantum-espresso.org/mailman/listinfo/wannier
> >> >
> >>
> >> --
> >> Lorenzo Paulatto - Paris
> >>
> >>
> >> ------------------------------
> >>
> >> Subject: Digest Footer
> >>
> >> _______________________________________________
> >> Wannier mailing list
> >> Wannier at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/wannier
> >>
> >>
> >> ------------------------------
> >>
> >> End of Wannier Digest, Vol 151, Issue 3
> >> ***************************************
> >>
> > _______________________________________________
> > Wannier mailing list
> > Wannier at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/wannier
> >
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