<div dir="ltr"><div dir="ltr"><font face="arial, sans-serif">Dear
Xiangru <span class="gmail-il">Kong,</span></font><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">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.</font><div><font face="arial, sans-serif">See lines 1201-1219 of plot.F90: <a href="https://github.com/wannier-developers/wannier90/blob/develop/src/plot.F90">https://github.com/wannier-developers/wannier90/blob/develop/src/plot.F90</a><br></font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">You can try commenting out the line "<span style="color:rgb(36,41,46);font-size:12px;white-space:pre">wann_func(:, :, :, loop_w) </span><span class="gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73);font-size:12px;white-space:pre">=</span><span style="color:rgb(36,41,46);font-size:12px;white-space:pre"> wann_func(:, :, :, loop_w)</span><span class="gmail-pl-k" style="box-sizing:border-box;color:rgb(215,58,73);font-size:12px;white-space:pre">/</span><span style="color:rgb(36,41,46);font-size:12px;white-space:pre">wmod"</span><span style="color:rgb(36,41,46);font-size:12px;white-space:pre"> to see whether the "actual" WFs have the same phase.</span><br></font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">Regards,</font></div><div><font face="arial, sans-serif">Jae-Mo Lihm</font></div><div><font face="arial, sans-serif">Seoul National University</font></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">2020년 8월 18일 (화) 오전 6:23, Xiangru Kong <<a href="mailto:kongxru@gmail.com">kongxru@gmail.com</a>>님이 작성:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi Lorenzo,</div><div><br></div><div>Thanks. Does the sign of value in xsf file that make the plotting in different color have some physical meaning?</div><div><br></div><div>Xiangru</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">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>> 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>
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1. Re: Is the phase of Wannier functions for plotting random?<br>
(Lorenzo Paulatto)<br>
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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>
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<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>
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> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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