<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">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 href="mailto:gsabo@crimson.ua.edu" class="">gsabo@crimson.ua.edu</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" 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 color="#009900" class="">screened</font>
exchange-correlation energy and no exchange-correlation potential
(e.g., EX_<font color="#009900" class="">S</font>PBE VX_<font color="#009900" class="">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="">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" 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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