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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" class="OWAAutoLink" id="LPlnk669047" previewremoved="true">
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="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Poonam Kaushik <poonamkaushik40@gmail.com><br>
<b>Sent:</b> Wednesday, January 22, 2020 6:48:50 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<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.
I attached my input file and band structure<br clear="all">
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<div>also. I m confused what can i do further?</div>
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<div dir="ltr">-------------------------------------------------------------------------------------------------<br>
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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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<div>Mumbai - 400076<br>
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India.<br>
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