<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear Stepan,<div><br></div><div>Thank you for the suggestion.</div><div><br></div><div>I used the same VASP code (version 5.4.4) to do the calculation for these two calculations. The only difference is that I set NBANDS flag as 112 and 96 respectively in order to interface with WANNIER90 code but I found that the first wannierization with num_bands=112 could be done successfully; while the second one with num_bands=96 failed. All other parameters in the wannierization step are the same.</div><div><br></div><div>In the DFT self-consistent calculation, the fermi energy level is located at 8.51 eV and the WANNIER90 code took this value as the Fermi level in its calculations. The minimum eigen value/band is located at -55 eV but they are just 6 highly localised bands (straight lines) and I am interested in bands close to Fermi energy level. This is why I choose dis_win_min as -0.5 eV.</div><div><br></div><div>I could use larger values (160 ~ 200) for num_bands flag but I am afraid that the dis_win_max flag needs to be set up as an even higher value. I am not sure whether the same error message (dis_windows: Energy window contains fewer states than number of target WFs) would pop up.</div><div><br></div><div>Would you please give me some more suggestions/comments? Thank you so much for your help.</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></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 1, 2021 at 12:06 PM Stepan Tsirkin <<a href="mailto:tsirkinss@gmail.com">tsirkinss@gmail.com</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">
<div>
<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 href="https://urldefense.com/v3/__http://wannier-berri.org__;!!Nmw4Hv0!mcRhIZFtkkQwIAT8TyKbCdjzSk8IetfWcmjwpRZp-udWAbKcLoQ1Q9Vamt-4HoG-iizG$" target="_blank">http://wannier-berri.org</a><br>
</p>
<div>On 01.04.21 10:49, Kenan Song wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
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<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
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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>
</div>
</div>
</div>
</div>
</div>
<br>
<div>
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