<div dir="ltr"><div>Hi Jae-Mo Lihm,</div><div><br></div><div>Thank you very much. It really does help.</div><div><br></div><div>Xiangru</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 18, 2020 at 4:41 AM <<a href="mailto:wannier-request@lists.quantum-espresso.org">wannier-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send Wannier mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: Wannier Digest, Vol 151, Issue 3 (Xiangru Kong)<br>
2. Re: Wannier Digest, Vol 151, Issue 3 (Lorenzo Paulatto)<br>
3. Re: Wannier Digest, Vol 151, Issue 3 (Jae-Mo Lihm)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 17 Aug 2020 17:22:43 -0400<br>
From: Xiangru Kong <<a href="mailto:kongxru@gmail.com" target="_blank">kongxru@gmail.com</a>><br>
To: <a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br>
Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3<br>
Message-ID:<br>
<<a href="mailto:CAKn7Z0k6znDdWw%2B3oni8jXPpjXLDGNj6RZ_JB_osdGkdY-s9yg@mail.gmail.com" target="_blank">CAKn7Z0k6znDdWw+3oni8jXPpjXLDGNj6RZ_JB_osdGkdY-s9yg@mail.gmail.com</a>><br>
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<br>
Hi Lorenzo,<br>
<br>
Thanks. Does the sign of value in xsf file that make the plotting in<br>
different color have some physical meaning?<br>
<br>
Xiangru<br>
<br>
On Mon, Aug 17, 2020 at 6:00 AM <<a href="mailto:wannier-request@lists.quantum-espresso.org" target="_blank">wannier-request@lists.quantum-espresso.org</a>><br>
wrote:<br>
<br>
> Send Wannier mailing list submissions to<br>
> <a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br>
><br>
> To subscribe or unsubscribe via the World Wide Web, visit<br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>
> or, via email, send a message with subject or body 'help' to<br>
> <a href="mailto:wannier-request@lists.quantum-espresso.org" target="_blank">wannier-request@lists.quantum-espresso.org</a><br>
><br>
> You can reach the person managing the list at<br>
> <a href="mailto:wannier-owner@lists.quantum-espresso.org" target="_blank">wannier-owner@lists.quantum-espresso.org</a><br>
><br>
> When replying, please edit your Subject line so it is more specific<br>
> than "Re: Contents of Wannier digest..."<br>
><br>
><br>
> Today's Topics:<br>
><br>
> 1. Re: Is the phase of Wannier functions for plotting random?<br>
> (Lorenzo Paulatto)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Mon, 17 Aug 2020 10:57:17 +0200<br>
> From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
> To: <a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br>
> Subject: Re: [Wannier] Is the phase of Wannier functions for plotting<br>
> random?<br>
> Message-ID: <<a href="mailto:fc08f1aa-f9e9-f096-6986-5d9edadc3b22@gmail.com" target="_blank">fc08f1aa-f9e9-f096-6986-5d9edadc3b22@gmail.com</a>><br>
> Content-Type: text/plain; charset=utf-8; format=flowed<br>
><br>
> Dear Xiangru Kong,<br>
> Wannier functions can be chosen to be real, and this exactly what the<br>
> Wanier90 code does.<br>
><br>
> kind regards<br>
><br>
> On 8/16/20 4:52 AM, Xiangru Kong wrote:<br>
> > Hi All,<br>
> ><br>
> > I was trying to plot Wannier functions using Wannier90V1.2?+ VASP.<br>
> > There are two Ru atoms in the supercell.<br>
> > Using num_iter=0, dis_num_iter=1000 and a frozen?window for plotting the<br>
> > Wannier function?in xsf format files.<br>
> ><br>
> > The band structures fit good with DFT, however the plotting phase of dyz<br>
> > orbitals on the?two Ru atoms are the opposite (opposite colors<br>
> > arrangement when plotted with VESTA)<br>
> ><br>
> > So the question is that does wannier90 generates Wannier functions with<br>
> > random phase? Does this affect the hopping terms in Wannier90_hr.dat?<br>
> ><br>
> ><br>
> > Xiangru Kong<br>
> > Postdoc at Oak Ridge National Laboratory<br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Wannier mailing list<br>
> > <a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>
> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>
> ><br>
><br>
> --<br>
> Lorenzo Paulatto - Paris<br>
><br>
><br>
> ------------------------------<br>
><br>
> Subject: Digest Footer<br>
><br>
> _______________________________________________<br>
> Wannier mailing list<br>
> <a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>
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> ------------------------------<br>
><br>
> End of Wannier Digest, Vol 151, Issue 3<br>
> ***************************************<br>
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Message: 2<br>
Date: Tue, 18 Aug 2020 10:05:59 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
To: <a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br>
Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3<br>
Message-ID: <<a href="mailto:e85ed85e-f065-c3d4-d895-cb8f9d798698@gmail.com" target="_blank">e85ed85e-f065-c3d4-d895-cb8f9d798698@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
> <br>
> Thanks. Does the sign of value in xsf file that make the plotting in <br>
> different color have some physical meaning?<br>
> <br>
<br>
I would say that, in general, wavefunctions do not have any physical <br>
meaning. Their square modulus that is a probability density, but I guess <br>
you know this already.<br>
<br>
cheers<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Tue, 18 Aug 2020 17:40:54 +0900<br>
From: Jae-Mo Lihm <<a href="mailto:jaemolim96@gmail.com" target="_blank">jaemolim96@gmail.com</a>><br>
Cc: <a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br>
Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3<br>
Message-ID:<br>
<CAMBWyVzz2F0yWQkvvGpfT+g=Udapr8+w=<a href="mailto:BCvz39fE7gWzPppMQ@mail.gmail.com" target="_blank">BCvz39fE7gWzPppMQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Xiangru Kong,<br>
<br>
In addition to what has been said, also note that in Wannier90, the global<br>
phase of the plotted Wannier functions is different from the phase of the<br>
actual WFs (i.e. those used to compute matrix elements). For real-valued<br>
WFs, the sign can be different.<br>
See lines 1201-1219 of plot.F90:<br>
<a href="https://github.com/wannier-developers/wannier90/blob/develop/src/plot.F90" rel="noreferrer" target="_blank">https://github.com/wannier-developers/wannier90/blob/develop/src/plot.F90</a><br>
<br>
You can try commenting out the line "wann_func(:, :, :, loop_w) =<br>
wann_func(:, :, :, loop_w)/wmod" to see whether the "actual" WFs have the<br>
same phase.<br>
<br>
Regards,<br>
Jae-Mo Lihm<br>
Seoul National University<br>
<br>
2020? 8? 18? (?) ?? 6:23, Xiangru Kong <<a href="mailto:kongxru@gmail.com" target="_blank">kongxru@gmail.com</a>>?? ??:<br>
<br>
> Hi Lorenzo,<br>
><br>
> Thanks. Does the sign of value in xsf file that make the plotting in<br>
> different color have some physical meaning?<br>
><br>
> Xiangru<br>
><br>
> On Mon, Aug 17, 2020 at 6:00 AM <<br>
> <a href="mailto:wannier-request@lists.quantum-espresso.org" target="_blank">wannier-request@lists.quantum-espresso.org</a>> wrote:<br>
><br>
>> Send Wannier mailing list submissions to<br>
>> <a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br>
>><br>
>> To subscribe or unsubscribe via the World Wide Web, visit<br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>
>> or, via email, send a message with subject or body 'help' to<br>
>> <a href="mailto:wannier-request@lists.quantum-espresso.org" target="_blank">wannier-request@lists.quantum-espresso.org</a><br>
>><br>
>> You can reach the person managing the list at<br>
>> <a href="mailto:wannier-owner@lists.quantum-espresso.org" target="_blank">wannier-owner@lists.quantum-espresso.org</a><br>
>><br>
>> When replying, please edit your Subject line so it is more specific<br>
>> than "Re: Contents of Wannier digest..."<br>
>><br>
>><br>
>> Today's Topics:<br>
>><br>
>> 1. Re: Is the phase of Wannier functions for plotting random?<br>
>> (Lorenzo Paulatto)<br>
>><br>
>><br>
>> ----------------------------------------------------------------------<br>
>><br>
>> Message: 1<br>
>> Date: Mon, 17 Aug 2020 10:57:17 +0200<br>
>> From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
>> To: <a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br>
>> Subject: Re: [Wannier] Is the phase of Wannier functions for plotting<br>
>> random?<br>
>> Message-ID: <<a href="mailto:fc08f1aa-f9e9-f096-6986-5d9edadc3b22@gmail.com" target="_blank">fc08f1aa-f9e9-f096-6986-5d9edadc3b22@gmail.com</a>><br>
>> Content-Type: text/plain; charset=utf-8; format=flowed<br>
>><br>
>> Dear Xiangru Kong,<br>
>> Wannier functions can be chosen to be real, and this exactly what the<br>
>> Wanier90 code does.<br>
>><br>
>> kind regards<br>
>><br>
>> On 8/16/20 4:52 AM, Xiangru Kong wrote:<br>
>> > Hi All,<br>
>> ><br>
>> > I was trying to plot Wannier functions using Wannier90V1.2?+ VASP.<br>
>> > There are two Ru atoms in the supercell.<br>
>> > Using num_iter=0, dis_num_iter=1000 and a frozen?window for plotting<br>
>> the<br>
>> > Wannier function?in xsf format files.<br>
>> ><br>
>> > The band structures fit good with DFT, however the plotting phase of<br>
>> dyz<br>
>> > orbitals on the?two Ru atoms are the opposite (opposite colors<br>
>> > arrangement when plotted with VESTA)<br>
>> ><br>
>> > So the question is that does wannier90 generates Wannier functions with<br>
>> > random phase? Does this affect the hopping terms in Wannier90_hr.dat?<br>
>> ><br>
>> ><br>
>> > Xiangru Kong<br>
>> > Postdoc at Oak Ridge National Laboratory<br>
>> ><br>
>> ><br>
>> > _______________________________________________<br>
>> > Wannier mailing list<br>
>> > <a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>
>> > <a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>
>> ><br>
>><br>
>> --<br>
>> Lorenzo Paulatto - Paris<br>
>><br>
>><br>
>> ------------------------------<br>
>><br>
>> Subject: Digest Footer<br>
>><br>
>> _______________________________________________<br>
>> Wannier mailing list<br>
>> <a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/wannier" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/wannier</a><br>
>><br>
>><br>
>> ------------------------------<br>
>><br>
>> End of Wannier Digest, Vol 151, Issue 3<br>
>> ***************************************<br>
>><br>
> _______________________________________________<br>
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</blockquote></div></div>