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<p>If you want our help we need to have details about your system. <br>
</p>
<p>Then we can advice you concerning the best strategy. <br>
</p>
<p>Best Regards</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 21/11/2019 à 18:02, djamel slamnia a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:979951030.6257198.1574355747914@mail.yahoo.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div class="ydpf1631baayahoo-style-wrap" style="font-family:
Helvetica Neue, Helvetica, Arial, sans-serif; font-size: 13px;">
<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 <a class="moz-txt-link-rfc2396E" href="mailto:xavier.rocquefelte@univ-rennes1.fr"><xavier.rocquefelte@univ-rennes1.fr></a> 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"
moz-do-not-send="true"><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"
moz-do-not-send="true"><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"
moz-do-not-send="true"><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"
moz-do-not-send="true"><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">
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Abderrahmane
Reggad<br
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Engineering
Physics
Laboratory</span></div>
<span
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Khaldoun
University,
Tiaret, 14000,
Algeria</span></div>
Tel:
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