<html><head></head><body><div class="ydpf1631baayahoo-style-wrap" style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;"><div></div>
<div dir="ltr" data-setdir="false">tha<span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">nks a lot Mr XAVIER for</span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"> i'm trayi<span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">ng hard to do optio<span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">n 2.a mi<span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">nimisatio<span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">n positio<span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">n with hybrid functionel but the process did not converged after more than 200 iteration ?? </span></span></span></span></span></span></span></span></span></span></span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span><span style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">can you <span>Suggests me solutio</span></span></span></span></span></span></span></span></span></span></span></span></span></div>
</div><div id="yahoo_quoted_5133896846" class="yahoo_quoted">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div>
Le jeudi 21 novembre 2019 à 16:51:45 UTC+1, Xavier Rocquefelte <xavier.rocquefelte@univ-rennes1.fr> a écrit :
</div>
<div><br></div>
<div><br></div>
<div><div id="yiv8322007227"><div>
<p>Hummm ... Here are many options ... choose the one you like ;)</p>
<p>1/ You consider the importance to have hybrid functional to
properly describe the atomic structure. If not, optimize using
regular DFT and then estimate the property of interest with hybrid
functional using to optimized structure in regular DFT. <br clear="none">
</p>
<p>2/ You really want to optimize the geometry in hybrid because
your system requires such a level of accuracy: <br clear="none">
</p>
<p>2.a. you implement the optimization using hybrid functional in
WIEN2k and all the community will be happy of such a contribution</p>
<p>2.b. you use a plane-wave code (the one you like) and you
optimize in hybrid. Then you use this optimized structure in
WIEN2k to simulate a specific property or to do an accurate
analysis. <br clear="none">
</p>
<p>Regards,</p>
<p>Xavier<br clear="none">
</p>
<div class="yiv8322007227moz-cite-prefix">Le 21/11/2019 à 16:41, djamel slamnia a
écrit :<br clear="none">
</div>
<blockquote type="cite">
</blockquote></div><div><div class="yiv8322007227ydp8efba5cbyahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;">
<div dir="ltr">so what i have to do <span>now
??? tha<span>nks i<span>n adva<span>nce</span></span></span></span></div>
<div><br clear="none">
</div>
</div>
<div class="yiv8322007227yahoo_quoted" id="yiv8322007227yahoo_quoted_4666644022">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div> Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran,
Fabien <a rel="nofollow" shape="rect" class="yiv8322007227moz-txt-link-rfc2396E" ymailto="mailto:fabien.tran@tuwien.ac.at" target="_blank" href="mailto:fabien.tran@tuwien.ac.at"><fabien.tran@tuwien.ac.at></a> a écrit : </div>
<div><br clear="none">
</div>
<div><br clear="none">
</div>
<div>
<div id="yiv8322007227">
<style type="text/css">#yiv8322007227 --P{margin-top:0;margin-bottom:0;}#yiv8322007227 </style>
<div dir="ltr">
<p>If you are trying to do an optimization of atom
positions, then you can not do it with hybrid
functional (-hf option) because the forces are not
implemented for hybrid functionals.<br clear="none">
</p>
<p><br clear="none">
</p>
<div class="yiv8322007227yqt8498696799" id="yiv8322007227yqt02669">
<div style="color:rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block;width:98%;">
<div dir="ltr" id="yiv8322007227divRplyFwdMsg"><font style="font-size:11pt;" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien
<a rel="nofollow" shape="rect" class="yiv8322007227moz-txt-link-rfc2396E" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a>
on behalf of djamel slamnia
<a rel="nofollow" shape="rect" class="yiv8322007227moz-txt-link-rfc2396E" ymailto="mailto:djamel4009@yahoo.fr" target="_blank" href="mailto:djamel4009@yahoo.fr"><djamel4009@yahoo.fr></a><br clear="none">
<b>Sent:</b> Wednesday, November 20, 2019 2:41
PM<br clear="none">
<b>To:</b> A Mailing list for WIEN2k users<br clear="none">
<b>Subject:</b> Re: [Wien] Beween non spin
polarized and spin polarized calculations</font>
<div> </div>
</div>
<div>
<div class="yiv8322007227ydp9f771b1fyahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;">
<div dir="ltr">i'm using hf hybrid functional i
tryed to do minimisation MSR1 but i cant get
convergence </div>
<div dir="ltr">what is the solution in your
opinion ?? thank in advance </div>
<div><br clear="none">
</div>
</div>
<div class="yiv8322007227yahoo_quoted" id="yiv8322007227yahoo_quoted_4688040149">
<div style="font-family:'Helvetica Neue', Helvetica, Arial, sans-serif;font-size:13px;color:#26282a;">
<div>Le dimanche 17 novembre 2019 à 18:36:12
UTC+1, Abderrahmane Reggad
<a rel="nofollow" shape="rect" class="yiv8322007227moz-txt-link-rfc2396E" ymailto="mailto:abde.reggad@gmail.com" target="_blank" href="mailto:abde.reggad@gmail.com"><abde.reggad@gmail.com></a> a écrit :
</div>
<div><br clear="none">
</div>
<div><br clear="none">
</div>
<div>
<div id="yiv8322007227">
<div dir="ltr">
<div class="yiv8322007227gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">
Thanks xavier for the interesting
article and useful information</div>
<div class="yiv8322007227gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">
<br clear="none">
</div>
<div class="yiv8322007227gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">
My new question is : what's the
relationship between the unpaired
electrons and the orbital
contribution. I think that the
unpaired electrons are always related
to the spin contribution.</div>
<div class="yiv8322007227gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">
<br clear="none">
</div>
<div class="yiv8322007227gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">
Best regards<br clear="all">
</div>
<br clear="none">
-- <br clear="none">
<div class="yiv8322007227gmail_signature" dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div><span style="color:rgb(92,92,92);font-family:Arial, Helvetica, Sans Sans UI STIXGeneral, Unicode sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none;">Dr.
Abderrahmane Reggad<br clear="none">
Engineering Physics
Laboratory</span></div>
<span style="color:rgb(92,92,92);font-family:Arial, Helvetica, Sans Sans UI STIXGeneral, Unicode sans-serif;font-size:13px;font-style:normal;font-weight:400;letter-spacing:normal;text-align:left;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline;float:none;">Faculty
of Material Sciences,
Ibn Khaldoun University,
Tiaret, 14000, Algeria</span></div>
Tel: +213(0)561861963 -
Algeria<br clear="none">
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br clear="none">
Wien mailing list<br clear="none">
<a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">
<a rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">
SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd75049"><br clear="none">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd18510">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd88610">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd38198">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd48588">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd01948">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd66162">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd37762">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd03606">
<div class="yiv8322007227yqt8498696799" id="yiv8322007227yqt51459">_______________________________________________<br clear="none">
Wien mailing list<br clear="none">
<a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">
<a rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">
SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">
</div>
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd13219">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd44496">
</div></div><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd54315">
<br clear="none">
<fieldset class="yiv8322007227mimeAttachmentHeader"></fieldset>
</div><pre class="yiv8322007227moz-quote-pre"><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd32209">_______________________________________________
Wien mailing list
<a rel="nofollow" shape="rect" class="yiv8322007227moz-txt-link-abbreviated" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a rel="nofollow" shape="rect" class="yiv8322007227moz-txt-link-freetext" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" class="yiv8322007227moz-txt-link-freetext" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div>
</pre>
<pre class="yiv8322007227moz-signature">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a rel="nofollow" shape="rect" class="yiv8322007227moz-txt-link-freetext" target="_blank" href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there! </pre><div class="yiv8322007227yqt8071346480" id="yiv8322007227yqtfd43063">
</div></div></div><div class="yqt8071346480" id="yqtfd60198">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div>
</div>
</div></body></html>