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<p>Dear Abhiyan,</p>
<p>Let me answer your question 1. <br>
</p>
<p>If there is a symemtry that constrains the WFs at certain
positions - they will stay there. And in your case there is.
However, symmetries are not kept exactly in wanier90.<br>
</p>
<p>The maximal localization procedure may deviate from initial
projections, e.g. by constructing hybrid orbitals, if it leads to
more localized WFs. To prevent this, one needs to use
Symmetry-sdapted WFs (SAWF), which forces the WF to retain the
same symmetry properties as the initial projections. However, in
the current implementation this procedure does not work with VASP,
and does not allow use of frozen window. (at least in version 3.1,
not sure if any of that is planned to be fixed in the next
release)I recently implemented SAWF in wannierberri, which does
work also with VASP and frozen window, you may have a look here:
<a class="moz-txt-link-freetext" href="https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html">https://tutorial.wannier-berri.org/tutorials/6_wannierisation/wannierise.html</a>
<br>
</p>
<p>Other option - NOT to use maximal localization (projections-only,
or disentanglement-only), i.e. set num_iter=0. <br>
</p>
<p>However, the bigger problem that I see in your wout file is not
the centers, but the spreads - they are too large. As a rule of
thumb, if I see spreads of some WFs that are larger than 10 A^2, I
consider the wannierisation as unsuccessful. But typically a good
wannierization has spreads ~< 5. This typically happens because
of inconsistency of projections with the outer and frozen window
that you have selected. Recently I have written a tool which helps
to assure this compatibility, please have a look here:
<a class="moz-txt-link-freetext" href="https://tutorial.wannier-berri.org/tutorials/7_find_projections/find_projections.html">https://tutorial.wannier-berri.org/tutorials/7_find_projections/find_projections.html</a></p>
<p>Best,</p>
<p>Stepan.<br>
</p>
<div class="moz-cite-prefix">On 4/23/25 23:01, Pandit, Abhiyan
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1ACF3C67-F521-4893-AABC-97E7C88C2FCF@csun.edu">
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<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none">Dear
Wannier Developer(s),</span><span
style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none"> <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none">I am
using VASP(V-6.5.1)+Wannier90 interface to wannierise the
atomic orbitals. <u>Referring to my sample files</u> (INCAR,
wannier90.win, and wannier90.wout for bcc Rb) shared in the
link: <a
href="https://drive.google.com/file/d/19qJwwRKMPEuFVzx_oRowaJae5PCCg06F/view?usp=sharing"
moz-do-not-send="true" class="moz-txt-link-freetext">
https://drive.google.com/file/d/19qJwwRKMPEuFVzx_oRowaJae5PCCg06F/view?usp=sharing</a></span><span
style="font-size:11.0pt;mso-ligatures:none">
<span style="color:black">, I have following queries (which
I could not resolve (or not working) through the general
overview of the Wannier90 User Guide + Email/Discussion
archive).</span></span><span
style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoNormal"
style="color:black;mso-list:l0 level1 lfo1"><span
style="font-size:11.0pt;mso-ligatures:none">How can I
constrain (tags to be modified) the Wannier functions
(WFs) to completely localize at the desired/finite
positions (at defined projection sites) that I want? </span><span
style="mso-ligatures:none"><o:p></o:p></span></li>
<li class="MsoNormal"
style="color:black;mso-list:l0 level1 lfo1"><span
style="font-size:11.0pt;mso-ligatures:none">Would the
output WFs (*.xsf) be in the same order as the defined
projections in the input? How to make this happen if it is
not present in my current input file?</span><span
style="mso-ligatures:none"><o:p></o:p></span></li>
<li class="MsoNormal"
style="color:black;mso-list:l0 level1 lfo1"><span
style="font-size:11.0pt;mso-ligatures:none">Although I
input dos_project and band_project tags, I just get
seedname-dos.dat with just two columns, should be total
dos; and seedname_band.dat. What other tags should I input
and to which files and format would these be written?</span><span
style="mso-ligatures:none"><o:p></o:p></span></li>
<li class="MsoNormal"
style="color:black;mso-list:l0 level1 lfo1"><span
style="font-size:11.0pt;mso-ligatures:none">Any obvious
comments or feedbacks from your side over my inputs for
improvements or better accuracy?</span><span
style="mso-ligatures:none"><o:p></o:p></span></li>
</ol>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none">P.S.:
This is reposted to my initial post of 04/20/2025 (I changed
file attachment to the sharing option here as suggested by
Prof. Marzari). <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none">Thank
you so much for your valuable support.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none">Best,</span><span
style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none">Abhiyan
Pandit, PhD</span><span
style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none">Postdoctoral
Researcher, </span><span
style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:black;mso-ligatures:none">California
State University, Northridge, CA, USA</span><span
style="font-size:13.5pt;color:black;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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