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<p>I need some more information:</p>
<p>Are you using wien23 or an earlier version ?</p>
<p>What is your system (struct file), in particular what is atom 1;
its RMT, ...</p>
<p>Such a large EF is rather unusual (except for 5f systems) and for
sure the resulting E-parameters as you showed below must lead to
ghostbands. Usually it is good to remove the LO for this atom and
l-value, at least temporarily, but you must check at what energy
would you expect the semicore state and you must not miss it, if
it is a real low energy state. ....<br>
</p>
<p>Is this actually a hybrid calculation ? Does it happen in the
first iteration ? Did you start a hybrid calc. from a converged
PBE calculation ? ....</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 07.07.2023 um 13:48 schrieb Natalia
Andreeva:<br>
</div>
<blockquote type="cite"
cite="mid:CAJHDCxxsCFOJBu5moUE0+u3s3WpvhQ1XLxJPboMT0wjpnQu==Q@mail.gmail.com">
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<div>Dear Professor Blaha,</div>
<div><br>
</div>
<div>I tried to run calculations for hybrid functionality from
libxc, but I get a GHOST BANDS error. The case.scf2 file
states that for atom 1 with l=1, the energy parameters need to
be changed.<br>
<br>
:WARN : QTL-B value eq. 32.08 in Band of energy 1.68736 ATOM=
1 L= 1<br>
:WARN : You should change the E-parameter for this atom and
L-value in case.in1 (or try the -in1new switch)<br>
The Fermi level in scf2 is<br>
:FER : F E R M I - ENERGY(TETRAH.M.)= 1.8321578843<br>
I tried setting it to 1.632 instead of the default 0.3 in
case.in1, but that didn't fix it.<br>
Then I tried to remove the values that have similar energy
values in case.scf1 from the case.in1 file (reducing the
number of n choices), but this did not lead to a positive
result.<br>
:E1_0001: E( 1)= 0.7000<br>
APW+lo<br>
:E1_0001: E( 1)= 0.4094 E(BOTTOM)= 0.409 E(TOP)= -200.000 3 -1
222<br>
LOCAL ORBITAL<br>
When trying to change the energy parameters and set the in1new
flag, an nband error appeared.<br>
</div>
<div><span class="gmail_signature_prefix"><br>
</span></div>
<div><span class="gmail_signature_prefix"><br>
</span></div>
<div><span class="gmail_signature_prefix">Thank you in advance,
</span><br>
</div>
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">Best Regards,<br>
Natalia Andreeva.<br>
</div>
</div>
</div>
<br>
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<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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