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 > *************************************** >
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