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<p>Dear Marcelo</p>
<p>Another option would be to do a chemical substitution of one
element far from the probed atom, for which you want to estimate
EFG, in such a way to compensate the charge. <br>
</p>
<p>This will allow you to use hybrid. Indeed, EFG is a local probe
and thus using a supercell with a reasonnable separation between
the probe and the compensation charge element (10 angström) you
will have relevant results. <br>
</p>
<p>Cheers</p>
<p>Xavier<br>
</p>
<br>
<div class="moz-cite-prefix">Le 24/01/2018 à 04:27, Marcelo Barbosa
a écrit :<br>
</div>
<blockquote
cite="mid:4376E662-4073-4AEF-AFC1-DAC23D6372AB@gmail.com"
type="cite">
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Dear Gavin,
<div class=""><br class="">
</div>
<div class="">Thank you very much for your answer.</div>
<div class=""><br class="">
</div>
<div class="">Since hybrid functional calculations for charged
cells is still not possible, do you think that a plausible
approach to compare the EFG of different charged states using
hybrid functionals could be done by calculating the variation in
each EFG orbital component from PBE to hybrid and then consider
that a similar variation in each component could be expected for
the charged state, therefore enabling an estimation of the EFG
for the charged state?</div>
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class="">Marcelo</div>
<div class=""><br class="">
</div>
<div class="">
<div>
<blockquote type="cite" class="">
<div class="">On 12 Jan 2018, at 10:23, Gavin Abo <<a
moz-do-not-send="true"
href="mailto:gsabo@crimson.ua.edu" class="">gsabo@crimson.ua.edu</a>>
wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
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charset=windows-1252" class="">
<div text="#000000" bgcolor="#FFFFFF" class="">
<p class="">In SRC_lapw0/inputpars.F, it looks like
SWITCH3 corresponds with putting either KXC or <font
class="" color="#009900">screened</font>
exchange-correlation energy and no
exchange-correlation potential (e.g., EX_<font
class="" color="#009900">S</font>PBE VX_<font
class="" color="#009900">S</font>PBE VX_NONE
VC_NONE) in case.in0_grr.<br class="">
</p>
The message "Charged cell and SWITCH3 not possible", and
"Charged cells AND E-tot decomposition not possible"
message that you likely also have in case.output0_grr,
seems to be the same as the post at the link you
provided. So yes, it seems that hybrid functional
calculations for charged cells is still not possible.<br
class="">
<br class="">
<div class="moz-cite-prefix">On 1/11/2018 12:08 AM,
Marcelo Barbosa wrote:<br class="">
</div>
<blockquote type="cite"
cite="mid:29BB2AD2-8CB0-4CA6-8600-2B2F23134909@gmail.com"
class="">
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charset=windows-1252" class="">
Dear Sirs,
<div class=""><br class="">
</div>
<div class="">I’m trying to calculate a charged cell
using hybrid functionals but the following error
shows up:</div>
<div class=""><br class="">
</div>
<div class="">"<span style="font-family: Menlo;
font-size: 11px; background-color: rgb(255, 255,
255);" class="">Charged cell and SWITCH3 not
possible</span><font class="" face="Menlo"><span
style="font-size: 11px;" class="">”</span></font></div>
<div class=""><span style="font-family: Menlo;
font-size: 11px; background-color: rgb(255, 255,
255);" class=""><br class="">
</span></div>
<div class="">Looking at the mailing list archive, I
only found this link from 2013 about this subject (<a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html"
class="" moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html</a>)
but I’m not sure if the problem is related since I
don’t know what SWITCH3 corresponds to.</div>
<div class="">Is it still not possible to use hybrid
functionals for charged cells?</div>
<div class=""><br class="">
</div>
<div class="">Thank you for your help.</div>
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class="">Marcelo</div>
</blockquote>
</div>
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