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<div class="moz-cite-prefix">On 1/13/21 12:20 PM, abd el ali el
omrani wrote:<br>
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cite="mid:CAPzb9V9vmd3g-417Kr7v1pcLjocbzZRGvXPhdhZmYT-7OqHTJA@mail.gmail.com">
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<div>Hello quantum espresso users,</div>
<div>I have calculated the band gap by HSE functional, but when
I wanted to plot the band structure I realised that I can't
do it by bands.x.</div>
<div>I would please if any one can help me to do the band
structure by HSE functional?<br>
</div>
<div><br>
</div>
</div>
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<p>Hello, <br>
</p>
<p>if you use the very last version of QE (6.7MaX) you can use the
card "ADDITIONAL_K_POINTS" to add a series of k-points to plot
directly in the SCF calculation. See the manual INPUT_PW and the
example in PP/examples/exx_scf_bands_example. You can also do this
in older versions of QE but you have to do it by hand. This method
can quickly become very expensive if you use nqx>1</p>
<p>Another method is to obtain the bands from Wannier/Fourier
interpolation, using open_grid.x, as explained in
PP/examples/W90_open_grid_example</p>
<p>hth<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:CAPzb9V9vmd3g-417Kr7v1pcLjocbzZRGvXPhdhZmYT-7OqHTJA@mail.gmail.com">
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<div>thank you in advance. <br>
</div>
<div>-- <br>
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data-smartmail="gmail_signature">
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<div><span style="font-family:tahoma,sans-serif"><i><font
size="2">Best regards,</font></i></span></div>
<div><span style="font-family:tahoma,sans-serif"><i><font
size="2"><br>
</font></i></span></div>
<div><span style="font-family:tahoma,sans-serif"><i><font
size="2">Abdelali El Omrani</font></i></span></div>
<div><span style="font-family:tahoma,sans-serif"><i><font
size="2">******************************</font></i></span></div>
<div>
<div><span style="font-family:tahoma,sans-serif"><font
size="2"><i>PhD Student<br>
</i></font></span></div>
<div><span style="font-family:tahoma,sans-serif"><i>Laboratoire
des sciences des Matériaux, des Milieux et de
la Modélisation (LS3M)</i></span></div>
<div><span style="font-family:tahoma,sans-serif"><i>Faculté
Polydisciplinaire de Khouribga <br>
</i></span></div>
<div><span style="font-family:tahoma,sans-serif"><i><font
size="2">Université Sultan Moulay Slimane<br>
</font></i></span></div>
<div><span style="font-family:tahoma,sans-serif"><i><font
size="2">Béni Mellal , Maroc</font></i></span></div>
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