Hi Jae-Mo Lihm, Thank you very much. It really does help.
Xiangru On Tue, Aug 18, 2020 at 4:41 AM <wannier-requ...@lists.quantum-espresso.org> wrote: > Send Wannier mailing list submissions to > wannier@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-requ...@lists.quantum-espresso.org > > You can reach the person managing the list at > wannier-ow...@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: 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 <kong...@gmail.com> > To: wannier@lists.quantum-espresso.org > Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3 > Message-ID: > < > cakn7z0k6znddww+3oni8jxppjxldgnj6rz_jb_osdgkdy-s...@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-requ...@lists.quantum-espresso.org> > wrote: > > > Send Wannier mailing list submissions to > > wannier@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-requ...@lists.quantum-espresso.org > > > > You can reach the person managing the list at > > wannier-ow...@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 <paul...@gmail.com> > > To: wannier@lists.quantum-espresso.org > > Subject: Re: [Wannier] Is the phase of Wannier functions for plotting > > random? > > Message-ID: <fc08f1aa-f9e9-f096-6986-5d9edadc3...@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@lists.quantum-espresso.org > > > https://lists.quantum-espresso.org/mailman/listinfo/wannier > > > > > > > -- > > Lorenzo Paulatto - Paris > > > > > > ------------------------------ > > > > Subject: Digest Footer > > > > _______________________________________________ > > Wannier mailing list > > Wannier@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/wannier > > > > > > ------------------------------ > > > > End of Wannier Digest, Vol 151, Issue 3 > > *************************************** > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/wannier/attachments/20200817/c2b885a9/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Tue, 18 Aug 2020 10:05:59 +0200 > From: Lorenzo Paulatto <paul...@gmail.com> > To: wannier@lists.quantum-espresso.org > Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3 > Message-ID: <e85ed85e-f065-c3d4-d895-cb8f9d798...@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 <jaemoli...@gmail.com> > Cc: wannier@lists.quantum-espresso.org > Subject: Re: [Wannier] Wannier Digest, Vol 151, Issue 3 > Message-ID: > <CAMBWyVzz2F0yWQkvvGpfT+g=Udapr8+w= > bcvz39fe7gwzpp...@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 <kong...@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-requ...@lists.quantum-espresso.org> wrote: > > > >> Send Wannier mailing list submissions to > >> wannier@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-requ...@lists.quantum-espresso.org > >> > >> You can reach the person managing the list at > >> wannier-ow...@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 <paul...@gmail.com> > >> To: wannier@lists.quantum-espresso.org > >> Subject: Re: [Wannier] Is the phase of Wannier functions for plotting > >> random? > >> Message-ID: <fc08f1aa-f9e9-f096-6986-5d9edadc3...@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@lists.quantum-espresso.org > >> > https://lists.quantum-espresso.org/mailman/listinfo/wannier > >> > > >> > >> -- > >> Lorenzo Paulatto - Paris > >> > >> > >> ------------------------------ > >> > >> Subject: Digest Footer > >> > >> _______________________________________________ > >> Wannier mailing list > >> Wannier@lists.quantum-espresso.org > >> https://lists.quantum-espresso.org/mailman/listinfo/wannier > >> > >> > >> ------------------------------ > >> > >> End of Wannier Digest, Vol 151, Issue 3 > >> *************************************** > >> > > _______________________________________________ > > Wannier mailing list > > Wannier@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.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 151, Issue 4 > *************************************** >
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