<html><head></head><body><div class="ydp7e5731aeyahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div></div>
<div dir="ltr" data-setdir="false"><span>I am very grateful to communicate with you </span><br></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false">my compound is quaternary all atoms are <span>d-Orbitals of transition metal</span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span>i did the geometry optimisation successfuly </span></div><div dir="ltr" data-setdir="false">Now i'm trying to do minimisation of position with hf </div><div dir="ltr" data-setdir="false">after i intialisation init_hf_lapw i filled nband i did this ( runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI)</div><div dir="ltr" data-setdir="false">but with more then 200 iterations never get convegence ??? </div><div dir="ltr" data-setdir="false"><br></div>
</div><div id="yahoo_quoted_4467115941" 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 18:27:12 UTC+1, Xavier Rocquefelte <xavier.rocquefelte@univ-rennes1.fr> a écrit :
</div>
<div><br></div>
<div><br></div>
<div><div id="yiv7671949476"><div>
<p>If you want our help we need to have details about your system. <br clear="none">
</p>
<p>Then we can advice you concerning the best strategy. <br clear="none">
</p>
<p>Best Regards</p>
<p>Xavier<br clear="none">
</p>
<div class="yiv7671949476moz-cite-prefix">Le 21/11/2019 à 18:02, djamel slamnia a
écrit :<br clear="none">
</div>
<blockquote type="cite">
</blockquote></div><div><div class="yiv7671949476ydpf1631baayahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;">
<div dir="ltr">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"><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"><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 class="yiv7671949476yahoo_quoted" id="yiv7671949476yahoo_quoted_5133896846">
<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 <a rel="nofollow" shape="rect" class="yiv7671949476moz-txt-link-rfc2396E" ymailto="mailto:xavier.rocquefelte@univ-rennes1.fr" target="_blank" href="mailto:xavier.rocquefelte@univ-rennes1.fr"><xavier.rocquefelte@univ-rennes1.fr></a> a
écrit : </div>
<div><br clear="none">
</div>
<div><br clear="none">
</div>
<div>
<div id="yiv7671949476">
<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="yiv7671949476moz-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="yiv7671949476ydp8efba5cbyahoo-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="yiv7671949476yahoo_quoted" id="yiv7671949476yahoo_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="yiv7671949476moz-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="yiv7671949476">
<style type="text/css">#yiv7671949476 --P{margin-top:0;margin-bottom:0;}#yiv7671949476 </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="yiv7671949476yqt8498696799" id="yiv7671949476yqt02669">
<div style="color:rgb(33, 33, 33);">
<hr tabindex="-1" style="display:inline-block;width:98%;">
<div dir="ltr" id="yiv7671949476divRplyFwdMsg"><font style="font-size:11pt;" face="Calibri, sans-serif" color="#000000"><b>From:</b>
Wien <a rel="nofollow" shape="rect" class="yiv7671949476moz-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="yiv7671949476moz-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="yiv7671949476ydp9f771b1fyahoo-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="yiv7671949476yahoo_quoted" id="yiv7671949476yahoo_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="yiv7671949476moz-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="yiv7671949476">
<div dir="ltr">
<div class="yiv7671949476gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">
Thanks xavier for the
interesting article and
useful information</div>
<div class="yiv7671949476gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">
<br clear="none">
</div>
<div class="yiv7671949476gmail_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="yiv7671949476gmail_default" style="font-family:comic sans ms, sans-serif;font-size:small;">
<br clear="none">
</div>
<div class="yiv7671949476gmail_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="yiv7671949476gmail_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="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd75049"><br clear="none">
</div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd18510"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd88610"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd38198"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd48588"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd01948"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd66162"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd37762"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd03606">
<div class="yiv7671949476yqt8498696799" id="yiv7671949476yqt51459">_______________________________________________<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="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd13219"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd44496"> </div>
</div>
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd54315"> <br clear="none">
<fieldset class="yiv7671949476mimeAttachmentHeader"></fieldset>
</div>
<pre class="yiv7671949476moz-quote-pre"></pre><div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd32209">_______________________________________________
Wien mailing list
<a rel="nofollow" shape="rect" class="yiv7671949476moz-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="yiv7671949476moz-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="yiv7671949476moz-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 class="yiv7671949476moz-signature">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a rel="nofollow" shape="rect" class="yiv7671949476moz-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="yiv7671949476yqt9905268711" id="yiv7671949476yqtfd87575"><div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd43063"> </div>
</div></div><div class="yiv7671949476yqt9905268711" id="yiv7671949476yqtfd14408">
</div></div><div class="yiv7671949476yqt9905268711" id="yiv7671949476yqtfd06257">
<div class="yiv7671949476yqt8071346480" id="yiv7671949476yqtfd60198">_______________________________________________<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="yiv7671949476yqt9905268711" id="yiv7671949476yqtfd49720">
</div></div><div class="yiv7671949476yqt9905268711" id="yiv7671949476yqtfd98764">
</div></div><div class="yiv7671949476yqt9905268711" id="yiv7671949476yqtfd66104">
<br clear="none">
<fieldset class="yiv7671949476mimeAttachmentHeader"></fieldset>
<pre class="yiv7671949476moz-quote-pre">_______________________________________________
Wien mailing list
<a rel="nofollow" shape="rect" class="yiv7671949476moz-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="yiv7671949476moz-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="yiv7671949476moz-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>
</pre>
<pre class="yiv7671949476moz-signature">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a rel="nofollow" shape="rect" class="yiv7671949476moz-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></div></div><div class="yqt9905268711" id="yqtfd29837">_______________________________________________<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>