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<p>Hi,</p>
<p>No, HDLOs do not work with the hf module. You can use a HELO
(high-energy LO) instead, but be careful with the setting of its
energy parameter.</p>
<p>I'll mention it in the UG and put a stop in the scripts.</p>
<p>Best regards</p>
<p>Peter Blaha<br>
</p>
<div class="moz-cite-prefix">Am 16.11.2022 um 11:48 schrieb Mikhail
Nestoklon via Wien:<br>
</div>
<blockquote type="cite"
cite="mid:1668595697.797159704@f211.i.mail.ru">
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<div><span style="max-width: 2150px; --left-column-width:
272px; --right-column-width: 252px;
--sidebar-column-width: 400px;">Dear wien2k community,</span></div>
<div>When I am trying to run calculations with hybrid
exchange-correlation potential, the hf program produces an
error without much details on what went wrong (error in
calc_h_1: info not equal to 0). I see that there is some
problem with the atom where I added HDLO (NaN in scf2hf).</div>
<div>
<div>Without HDLO, same case works without any problem as
expected.</div>
Is this expected behavior or this is some kind of bug?<br>
</div>
<div>I checked the User Guide and the incompatibility between
HDLO and HF is not mentioned.</div>
<div><span style="max-width: 2150px; --left-column-width:
272px; --right-column-width: 252px;
--sidebar-column-width: 400px;"> </span></div>
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<div>
<div><span style="max-width:
2150px; --left-column-width:
272px; --right-column-width:
252px;
--sidebar-column-width:
400px;">Thank you in
advance.</span></div>
<div><span style="max-width:
2150px; --left-column-width:
272px; --right-column-width:
252px;
--sidebar-column-width:
400px;"> </span></div>
<div><span style="max-width:
2150px; --left-column-width:
272px; --right-column-width:
252px;
--sidebar-column-width:
400px;">Sincerely yours,<br>
Mikhail Nestoklon</span></div>
</div>
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<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<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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