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.


________________________________
From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel 
slamnia <djamel4...@yahoo.fr>
Sent: Wednesday, November 20, 2019 2:41 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Beween non spin polarized and spin polarized calculations

i'm  using hf hybrid functional i tryed to do minimisation MSR1 but i cant get 
convergence
what is the solution in your opinion ??   thank in advance

Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad 
<abde.reg...@gmail.com> a écrit :


Thanks xavier for the interesting article and useful information

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.

Best regards

--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria
Tel: +213(0)561861963 - Algeria
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