<!DOCTYPE html><html><head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body>
<p>this is what DFT+U is meant to do... you discourage partial
occupation of certain localized orbitals. this of course changes
the band structure and the share of different atomic l components
for each state. <br>
</p>
<p>this is a desired effect when for instance you want to open a
gap in a material that otherwise would show partial occupation of
these occupied orbitals... for instance FeO or Ce2O3</p>
<p>in your case the d bands are already either completely occupied
or completely empty... the U term just shifts them down or up
according to the value of U you choose, changing the hybridization
with the other states. <br>
</p>
<p>stefano<br>
</p>
<div class="moz-cite-prefix">On 19/02/25 13:42, Zimmi Singh wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAKcwWhgtu0ShmNU2x=O0C2Zt2Qm5405=4pKNk-buBieT+B5j7A@mail.gmail.com">
<div dir="ltr">
<div>Dear Developers and Community,<br>
<br>
I have observed significant changes in the DFT eigenvalues,
particularly in the positions of the conduction band minimum
(CBM), when performing DFT+U calculations.<br>
<br>
In standard DFT calculations, the valence band maximum (VBM)
is located at the Γ point, while the CBM appears between Γ and
M. However, upon applying a Hubbard U correction (U= 2 eV),
the conduction band states shift upward for the spin-down
channel and downward for the spin-up channel. Additionally,
the CBM relocates to the K point in the Brillouin zone (see
the attached image). Notably, the overall topology of the CBM
is drastically altered in the DFT+U band structure.
Furthermore, the projected density of states reveals a
significant change in occupancy. <br>
<br>
I would appreciate any insights into whether such
modifications are expected when incorporating Hubbard U
corrections or if there might be an issue in my calculations.<br>
<br>
I sincerely appreciate your time and suggestions. <br clear="all">
</div>
<div><br>
</div>
<div>
<div style="text-align:center"><img src="cid:part1.qWcj0hRn.yy8PVvXr@sissa.it" alt="dft_and_dft+u-min.jpg" class="" width="478" height="400"><br>
</div>
<br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div><b><font><font>Best Regards</font></font></b></div>
<div><span style="color:rgb(68,68,68)"><span style="background-color:rgb(255,255,255)"><font><font>Zimmi
Singh</font></font></span></span></div>
<div><span style="color:rgb(68,68,68)"><span style="background-color:rgb(255,255,255)"><i><font><font>Research_Scholar
<br>
</font></font></i></span></span></div>
<div><span style="color:rgb(68,68,68)"><i>Department of
Metallurgical and Materials Engineering<br>
Indian Institute of Technology, Kharagpur<br>
Kharagpur, India</i></span></div>
<div><font><font><br>
</font></font></div>
</div>
</div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
</body>
</html>