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<p>Dear Evan</p>
<p>Thanks for your reply. However, I still have some confusions, if
you can help to resolve these.</p>
<p>1. I have not use smearing in the calculations. What happens if
smearing is used? I haven't yet understood how to get Fermi
energy. The output file is attached, if you can help me figure out
the value and the procedure to see this value.</p>
<p>2. When I use plotbands.x it asks a few questions, can you tell
me what is meaning of this question {deltaE, reference E (for
tics)}</p>
<p>3. What are these values? and where would these are to be used? <br>
</p>
<p>high-symmetry point: 0.0000 0.0000 0.0000 x coordinate
0.0000<br>
high-symmetry point: -0.0016 0.0000 0.0856 x coordinate 0.0857<br>
high-symmetry point: -0.0016 0.0861 0.0856 x coordinate 0.1718<br>
high-symmetry point: 0.0841 0.0861 0.0840 x coordinate 0.2575<br>
high-symmetry point: 0.0857 0.0861-0.0016 x coordinate 0.3432<br>
high-symmetry point: 0.0000 0.0861 0.0000 x coordinate 0.4289<br>
high-symmetry point: 0.0857 0.0000-0.0016 x coordinate 0.5504<br>
high-symmetry point: 0.0841 0.0000 0.0840 x coordinate 0.6361<br>
</p>
<p>4. In your message you wrote, band gap = I-A, what is I and A????</p>
<p><br>
</p>
<p>I am an experimental guy, and have recently joined dft
calculations, so have a little idea about these things. extremely
sorry for this.</p>
<p>Cheers</p>
<p>Msaqlain<br>
</p>
<br>
<div class="moz-cite-prefix">On 08/05/2016 06:14 AM, 毛飞 wrote:<br>
</div>
<blockquote
cite="mid:ALkAfwCDACxBf0vu1H1DrKqY.2.1470359684544.Hmail.200921220018@mail.bnu.edu.cn"
type="cite"><span></span>
<pre><span lang="EN-US"><font size="3">Hello, Msaqlain</font></span></pre>
<br>
<pre>> -----原始邮件-----
> 发件人: saqlain <a class="moz-txt-link-rfc2396E" href="mailto:saqlain@bilkent.edu.tr"><saqlain@bilkent.edu.tr></a>
> 发送时间: 2016年8月5日 星期五
> 收件人: <a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
> 抄送:
> 主题: [Pw_forum] band gap from hybrid pseudopotentials
>
> Dear QE users
>
> I would like to use QE for calculating band gap with hybrid
> pseusopotentials approach.
>
> after going from the discussions available at different sites, I have
> done the calculation in this way: vc-relax the system, did scf and then
> nscf followed by band structure calculation. My questions are,
>
> 1. How can I now extract the band gap from the file generated by bands.x?
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"><font face="Calibri">The output file generated by bands.x can be processed by plotbands.x to plot the band structure, then you can obtain the band gap.</font></span></p><p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"></span> </p>> 2. in the scf and nscf output files, I can't see Fermi energy. How can I
> know about the Fermi energy?
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"><font face="Calibri">Do you add some smearing in these calculations?</font></span></p><p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"></span> </p>> 3. The scf and nscf files contain, highest occupied and lowest occupied
> levels? what is meaning of this? does the highest occupied level mean
> Fermi energy?
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"><font face="Calibri">No, for insulators (which shows the electronic band gap), the Fermi energy stays between the HOMO and LUMO</font></span></p></pre>
<pre>
> 4. does the difference of highest occupied and lowest occupied level
> correspond to band gap?
<p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"><font face="Calibri">No, the band gap Eg = I-A.</font></span></p><p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"></span> </p><p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"><font face="Calibri">regards</font></span></p><p style="MARGIN: 0cm 0cm 0pt" class="MsoNormal"><span lang="EN-US"><font face="Calibri">evan</font></span></p></pre>
<pre>> your response would be highly appreciated
>
> Msaqlain
>
> Bilknet, Ankara. Turkey
>
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</pre>
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</blockquote>
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