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<p>Dear Sergey,</p>
<p> if you calculate the projected DOS you can see which atoms
are involved in the states at the edges of the Valence and
Conduction Bands. moreover you can see which angular momenta are
participating into the frontier states...</p>
<p> this should tell you what's going on. whether the states
involved are not affected by the U part of the Hamiltonian or some
more tricky cancellation is happening</p>
<p> HTH</p>
<p>stefano<br>
</p>
<p> <br>
</p>
<div class="moz-cite-prefix">On 10/05/21 00:35, Sergey Lisenkov
wrote:<br>
</div>
<blockquote type="cite" cite="mid:1850711620599293@mail.yandex.ru">
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<div>Dear users and developers,</div>
<div> </div>
<div>I have a question about transferability of U value computed
with HP code.</div>
<div> </div>
<div>I have two materials, lets call them "A" and "B". "B"
contains Mn atoms, so I calculated U self-consistently using HP
code (U calculation - relax with U - U calculation - relax with
U until U is converged within 0.01 eV). Without "U" band gap of
material "B" is 2.6 eV, with U - 4.7 eV. Material "A" does not
have transition metal atoms, so I used plain DFT for this.
Bandgap for "A" is ~4.6 eV.</div>
<div> </div>
<div>Now I study "A"-"B" superlattices - layers of "A" material
alternating with layers of "B" material. What I found that band
gap with and without U correction I calculated before is almost
the same - ~2.6 eV.</div>
<div> </div>
<div>Now I'm curious to know why there is no difference in band
gap in those two calculations. Is it possible that I have to
calculate U correction for this new material - "A/B"
superlattice?</div>
<div> </div>
<div>Thanks,</div>
<div> Sergey<br>
</div>
<div>Physics Department, </div>
<div>USF</div>
<br>
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