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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>
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<div id="divRplyFwdMsg" dir="ltr"><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>
<b>Sent:</b> Wednesday, November 20, 2019 2:41 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<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>
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>
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