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<div dir="ltr" data-setdir="false">so what i have to do <span>now ??? tha<span>nks i<span>n adva<span>nce</span></span></span></span></div><div><br></div>
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Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran, Fabien <fabien.tran@tuwien.ac.at> a écrit :
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<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">
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<div dir="ltr" id="yiv2129707634divRplyFwdMsg"><font style="font-size:11pt;" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia <djamel4009@yahoo.fr><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>
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<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>
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<div>Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad <abde.reggad@gmail.com> a écrit :
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Thanks xavier for the interesting article and useful information</div>
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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>
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Best regards<br clear="all">
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<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">
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</div></div><div class="yqt8498696799" id="yqt51459">_______________________________________________<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>
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