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<div class="moz-cite-prefix">The easiest (and as far as I know maybe
the only) way to do this is to increase the number of K-points in
the scf simulation. The number of the real-space unit cell vectors
in the hr_dat file are roughly the same as the number of K points
in the simulation. If your simulation is already accurate enough
with the current number of K points, then keep the charge density
fixed and just do a non self-consistent simulation on a finer K
point grid before doing the Wannier transformation.<br>
(It is also possible to calculate the hr_dat elements by yourself
using the U matrix and the Bloch eigenenergies, or there might be
even a command file option to increase those shells that I'm not
aware of.)<br>
<br>
Best,<br>
Aron<br>
<br>
On 11/16/2016 09:10 AM, Santu Baidya wrote:<br>
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<div>Dear wannier90 developers,</div>
<div><br>
</div>
<div> I have calculated wannier90_hr.dat for my
system which includes neighbor shells from [-4 3 3] to
[4, 3, 3]. I want to increase the number of neighbor
shells to [7 5 5] (for example).</div>
<div><br>
</div>
<div>Please tell me which tag I should use to increase
neighboring shells in wannier90_hr.dat.</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanking you,</div>
<div><br>
</div>
<div>Santu Baidya</div>
<div>Seoul National University</div>
<div>South Korea</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
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