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<p>Dear Mouyang,</p>
<p><br>
</p>
<p>As I understand, there is no fundamental obstruction to make the
k-mesh 1x1x1, So you will have a Gamma-only sampling. Although I
do not have experience in that. Did you try that, and did you come
across some difficulties?</p>
<p><br>
</p>
<p>Best Regards,</p>
<p>Stepan<br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 26.10.23 05:15, Mouyang Cheng wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SJ2PR01MB8005B3025FEFF10E2286882CCEDDA@SJ2PR01MB8005.prod.exchangelabs.com">
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Dear Wannier90 developers,<br>
<br>
This is Mouyang Cheng, a student at MIT. I'm interested in
generating wannier orbitals for disordered systems, e.g.
amorphous 2D graphene sheet (large disorder). I've read several
articles successfully coping with applying generalized Wannier
orbitals on disordered systems like:<br>
<a
href="https://www.sciencedirect.com/science/article/abs/pii/S0038109898001756"
id="LPlnkOWALinkPreview" class="OWAAutoLink ContentPasted0"
moz-do-not-send="true">Maximally-localized Wannier functions
for disordered systems: Application to amorphous silicon -
ScienceDirect</a>;<br>
<br>
However as to my understanding in the user manual of Wannier90,
we need to specify the Kmesh and number of bands to do wannier
fit. But for a large supercell (~200 atoms) it is only practical
for DFT to deal with only one Gamma point for BZ, and there is
no concept of band in non-crystals.<br>
<br>
<b>So my question is: can Wannier90 deal with such an amorphous
supercell and get a tight-binding Hamiltonian?
</b>If not, could you give any suggestions on any other code or
convenient methods; If yes, how does it work?<br>
<br>
Thank you so much for taking your time reading this email and I
would greatly appreciate any help or clarification.<br>
<br>
Best regards,<br>
Mouyang Cheng<br>
<br>
NSE, Massachusetts Institute of Technology<br>
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href="https://www.sciencedirect.com/science/article/abs/pii/S0038109898001756"
style="text-decoration: none;"
moz-do-not-send="true">Maximally-localized
Wannier functions for disordered systems:
Application to amorphous silicon</a></div>
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We use the maximally-localized Wannier function
method to study bonding properties in amorphous
silicon. This study represents, to our knowledge,
the …</div>
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