[Wannier] Wannier Digest, Vol 151, Issue 3

[Jae-Mo Lihm]

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

2020년 8월 18일 (화) 오전 6:23, Xiangru Kong <kongxru at gmail.com>님이 작성:

> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20200818/ac48e144/attachment-0001.html>