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Dear Zongyi
<div>The projections block in this example contains 12 projection functions. The first four lines correspond to s-orbitals centred on Si-Si bonds; the fifth line corresponds to 8 sp3 hybrid orbitals centred on the two Si atoms in the unit cell (4 on each).
For calculating MLWFs for the 4 valence bands only, the first 4 projections are selected (projections 1-4 in the list); for calculating MLWFs for the composite group of 4 valence bands and 4 lowest-lying conduction bands, the 8 sp3 hybrid orbitals are selected
(projections 5-12 in the list, although I understand your confusion because these are compressed into a single entry in the input file). </div>
<div>Hope this helps,</div>
<div>Arash</div>
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<div>—</div>
<div>Professor Arash Mostofi</div>
<div>Department of Materials</div>
<div>Imperial College London</div>
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<div>On 18 Jun 2024, at 08:32, wangzongyi@mail.ustc.edu.cn wrote:</div>
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<div style="margin: 0px; font-size: 14px;">Dear all</div>
<div style="margin: 0px; font-size: 14px;">I am puzzle in how to write the parameter of select_projections when calculate the valance band. This is part of the program given by Wannier90 tutorial_12</div>
<div style="margin: 0px; font-size: 14px;"><span style="font-size: 14px;"><strong>begin projections</strong></span></div>
<div style="margin: 0px;"><strong>!! !! Bond-centred s-orbitals<br>
</strong></div>
<div style="margin: 0px;"><strong>f=-0.125,-0.125, 0.375:s<br>
</strong></div>
<div style="margin: 0px;"><strong>f= 0.375,-0.125,-0.125:s<br>
</strong></div>
<div style="margin: 0px;"><strong>f=-0.125, 0.375,-0.125:s<br>
</strong></div>
<div style="margin: 0px;"><strong>f=-0.125,-0.125,-0.125:s<br>
</strong></div>
<div style="margin: 0px;"><strong>!! !! Atom-centred sp3-orbitals<br>
</strong></div>
<div style="margin: 0px;"><strong>Si:sp3<br>
</strong></div>
<div style="margin: 0px;"><strong>end projections<br>
</strong></div>
<div style="margin: 0px;"><strong>!! (1) Valence bands<br>
</strong></div>
<div style="margin: 0px;"><strong>num_wann = 4<br>
</strong></div>
<div style="margin: 0px;"><strong>select_projections 1 2 3 4<br>
</strong></div>
<div style="margin: 0px;"><strong>dis_froz_max = 6.5<br>
</strong></div>
<div style="margin: 0px;"><strong>dis_win_max = 6.5</strong><br>
</div>
<p style="margin: 0px;"><span style="font-size: 14px;"></span></p>
<div style="margin: 0px;"><strong>!! !! (2) Valence + conduction bands</strong></div>
<div style="margin: 0px;"><strong>!! num_wann = 8</strong></div>
<div style="margin: 0px;"><strong>!! select_projections 5-12</strong></div>
<div style="margin: 0px;"><strong>!! dis_froz_max = 6.5</strong></div>
<div style="margin: 0px;"><strong>!! dis_win_max = 17.0</strong></div>
<div style="margin: 0px;"><span style="font-size: 14px;"><br>
</span>I can't understand why the program select select_projections 1 2 3 4 when calculating valance band, while choose select_projections 5-12 to calculate valence and conduction bands? Which file can tell me the mean of the labels, so that I can write select_projections
correctly?<br>
</div>
<div style="margin: 0px;">Could you please help me? Thank you very much!</div>
<div style="margin: 0px;"><br>
</div>
<div style="margin: 0px;">Zongyi Wang</div>
<div style="margin: 0px; font-size: 14px;"><br>
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