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<p>Dear Pulatto<br>
</p>
<p>Thanks for your correction. Yes, it is true that the code
performs nsf in DFT mode. However, my concern was that neither scf
(with hybrid scheme) nor the nscf (DFT only) of my system has any
information about the Fermi energy.</p>
<p>Can you please trough some light on this issue? If the the system
is relaxed with paw/us peusodos, Is it fair enough to use NC
pseudos with hybrid scheme for obtaining band gap? <br>
</p>
<br>
<div class="moz-cite-prefix">On 08/06/2016 04:56 PM, Lorenzo
Paulatto wrote:<br>
</div>
<blockquote
cite="mid:CAG+GtJdCj6x_QppXrZbGWz7h-RK_TgZHEEgB1v93pqaKn9Vymg@mail.gmail.com"
type="cite">
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<div>
<div>
<div>Hello Saqlain,<br>
</div>
it is the functional, not the psuedopotentials, that is
hybrid. And, as far as I know, you cannot do a non-scf
calculation with hybrid functional (the code should raise an
error, there are some deep technical reason for this). If I
were you I would recheck the input and output files to be
sure you're actually doing what you think you are doing.<br>
</div>
<br>
</div>
hth</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On 4 August 2016 at 19:34, saqlain <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:saqlain@bilkent.edu.tr" target="_blank">saqlain@bilkent.edu.tr</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear QE
users<br>
<br>
I would like to use QE for calculating band gap with hybrid<br>
pseusopotentials approach.<br>
<br>
after going from the discussions available at different
sites, I have<br>
done the calculation in this way: vc-relax the system, did
scf and then<br>
nscf followed by band structure calculation. My questions
are,<br>
<br>
1. How can I now extract the band gap from the file
generated by bands.x?<br>
<br>
2. in the scf and nscf output files, I can't see Fermi
energy. How can I<br>
know about the Fermi energy?<br>
<br>
3. The scf and nscf files contain, highest occupied and
lowest occupied<br>
levels? what is meaning of this? does the highest occupied
level mean<br>
Fermi energy?<br>
<br>
4. does the difference of highest occupied and lowest
occupied level<br>
correspond to band gap?<br>
<br>
your response would be highly appreciated<br>
<br>
Msaqlain<br>
<br>
Bilknet, Ankara. Turkey<br>
<br>
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</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div>Dr. Lorenzo Paulatto </div>
<div>IdR @ IMPMC -- CNRS & Université Paris 6</div>
<div>phone: +33 (0)1 44275 084 / skype: paulatz</div>
<div>www: <a moz-do-not-send="true"
href="http://www-int.impmc.upmc.fr/%7Epaulatto/"
target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a></div>
<div>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu
75252 Paris Cédex 05</div>
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