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<p>Dear Kenan,</p>
<p>do you meant that hte first (successful) calculation was done
with another code (not VASP) ? <br>
</p>
<p>Different codes may produce bandstructures shifted, also
depending on pseudopotential there might be a different number of
semi-core electrons included. Are you sure all your bands are
above the dis_win_min = -0.5</p>
<p>If you remove dis_win_min and dis_win_max - then all bands will
be included.</p>
<p>However, for a good disentanglement, typically a much larger
number of bands should be included, then the number of Wannier
functions. I would use at least a double, i.e. num_bands~=
160-200.</p>
<p>Regards,</p>
<p>Stepan Tsirkin,<br>
University of Zurich.<br>
<a class="moz-txt-link-freetext" href="http://wannier-berri.org">http://wannier-berri.org</a><br>
</p>
<div class="moz-cite-prefix">On 01.04.21 10:49, Kenan Song wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAMbJXZ8cqu7uMav121o4V3+KnULzJz-DrOwYTqpqjKGCk9uLKg@mail.gmail.com">
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<div dir="ltr">Dear All,
<div><br>
</div>
<div>Can I ask a question?</div>
<div><br>
</div>
<div>I am running the wannierization now and
it could be done successfully with the
following parameter settings in the
wannier90.win file.</div>
<div><br>
</div>
<div>
<div>num_wann = 80</div>
<div>num_bands = 112</div>
<div><br>
</div>
<div>num_iter = 50</div>
<div>guiding_centres = .true.</div>
<div>dis_num_iter = 1000</div>
<div><br>
</div>
<div>dis_froz_min = -0.5</div>
<div>dis_froz_max = 15.0</div>
<div>dis_win_min = -0.5</div>
<div>dis_win_max = 150.0</div>
<div><br>
</div>
<div>spinors = .true.</div>
<div>begin projections</div>
<div>Ni : s; p; d</div>
<div>N : s; p</div>
<div>Mn : s; p; d</div>
<div>end projections</div>
<div><br>
</div>
<div>begin unit_cell_cart</div>
<div> 3.8784000000 0.0000000000
0.0000000000</div>
<div> 0.0000000000 3.8784000000
0.0000000000</div>
<div> 0.0000000000 0.0000000000
3.8784000000</div>
<div>end unit_cell_cart</div>
<div><br>
</div>
<div>begin atoms_cart</div>
<div>Ni 0.000000000 0.000000000
0.000000000</div>
<div>N 0.500000000 0.500000000
0.500000000</div>
<div>Mn 0.000000000 0.500000000
0.500000000</div>
<div>Mn 0.500000000 0.000000000
0.500000000</div>
<div>Mn 0.500000000 0.500000000
0.000000000</div>
<div>end atoms_cart</div>
<div><br>
</div>
<div>write_hr = .true.</div>
<div>bands_plot = .true.</div>
<div>bands_num_points = 100</div>
<div>begin kpoint_path</div>
<div>Gamma 0.0 0.0 0.0 X 0.0 0.5 0.0</div>
<div>X 0.0 0.5 0.0 M 0.5 0.5 0.0</div>
<div>M 0.5 0.5 0.0 R 0.5 0.5 0.5</div>
<div>R 0.5 0.5 0.5 Gamma 0.0 0.0 0.0</div>
<div>Gamma 0.0 0.0 0.0 M 0.5 0.5 0.0</div>
<div>M 0.5 0.5 0.0 R 0.5 0.5 0.5</div>
<div>R 0.5 0.5 0.5 X 0.0 0.5 0.0</div>
<div>end kpoint_path</div>
<div>bands_plot_format = gnuplot</div>
<div><br>
</div>
<div>mp_grid = 21 21 21</div>
<div><br>
</div>
<div>begin kpoints</div>
<div> 0.000000000000
0.000000000000 0.000000000000</div>
<div> 0.047619047619
0.000000000000 0.000000000000</div>
<div> 0.095238095238
0.000000000000 0.000000000000</div>
</div>
<div>...</div>
<div>
<div> -0.476190476190
0.476190476190 -0.476190476190</div>
<div> 0.476190476190
0.476190476190 -0.476190476190</div>
<div> -0.476190476190
-0.476190476190 0.476190476190</div>
<div>end kpoints</div>
</div>
<div><br>
</div>
<div>Then, I re-did the DFT calculation with
VASP and set NBANDS to 96 to interface
with WANNIER90. In the wannierizaion step,
I only changed num_bands flag from 112 to
96 and kept all other parameter settings
the same; however, the calculation failed.
The wannier90.wout file has the following
information at the end.</div>
<div><br>
</div>
<div>
<div> Error at k-point 1 ndimwin 76
num_wann 80</div>
<div> Exiting.......</div>
<div> dis_windows: Energy window contains
fewer states than number of target WFs</div>
</div>
<div><br>
</div>
<div>I do not understand why it is that. I
suppose that if the num_bands flag
with 112 in the previous calculation could
be done successfully; then, num_bands flag
with 96 in this new calculation should be
done successfully as well
because the dis_win_max flag in these two
calculations always remained 150.0.</div>
<div><br>
</div>
<div>Would anyone please give me some
suggestions/comment on this issue? Thank
you very much.</div>
<div><br>
</div>
<div>Kind regards,</div>
<div><br>
</div>
<div>Kenan Song</div>
<div>Post Doctor in KAUST</div>
</div>
</div>
</div>
</div>
</div>
</div>
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