<div dir="ltr"><div>Hi</div><div> You have plotted the band structure in particular path in BZ but, DOS is plotted over volume or atom i think. <br></div><div> This may also sometime lead to mismatch of the band gap, check your k-point path used to plot the band structure.<br></div><div> <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 22, 2020 at 3:08 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</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">
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<p>Dear <span>Poonam Sharma</span>,</p>
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<p><span>> ...i m not sure this band structure is correct or not.</span><br>
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<p>Check the literature, there are many studies of NiO using DFT+U. For example, see Fig. 2(b) in Campo and Cococcioni, J. Phys.: Condens. Matter 22, 055602 (2010). You can try to use exactly the same parameters of calculations as in that paper and try to reproduce
Fig. 2(b).</p>
<p>Note also that in the latest versions of Quantum ESPRESSO there is a code (the HP code, hp.x) which can be used to compute Hubbard U from first principles.</p>
<p>The broadening parameter 0.05 Ry is large, I think you should reduce it. For magnetic insulators I suggest to use the procedure described in q-e/<span>HP/examples/example02</span>/<span>README.</span><br>
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<p><span>> I m a new user in quantum espresso</span><br>
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<p>There are many tutorials based on Quantum ESPRESSO, it would be very useful to check them:
<a href="https://www.quantum-espresso.org/news-events/complete-qe-schools-workshops-and-tutorials" id="gmail-m_8618657981560805398LPlnk669047" target="_blank">
https://www.quantum-espresso.org/news-events/complete-qe-schools-workshops-and-tutorials</a><br>
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<p>HTH</p>
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<p>Cheers,</p>
<p>Iurii<br>
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<div id="gmail-m_8618657981560805398divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank">poonamkaushik40@gmail.com</a>><br>
<b>Sent:</b> Wednesday, January 22, 2020 6:48:50 AM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] NiO band structure and density of states</font>
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<div dir="ltr">I calculated the bandgap and density of states of NiO by using LDA+U but i m not getting the same bandgap in the density of states and in bandstructure also i m not sure this band structure is correct or not. I m a new user in quantum espresso.
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<div>also. I m confused what can i do further?</div>
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<div dir="ltr">Poonam Sharma
<div>Research Scholar </div>
<div>Department of Physics</div>
<div>Indian Institute of <span>Technology Bombay</span></div>
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India.<br>
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