[Wien] Beween non spin polarized and spin polarized calculations

[Tran, Fabien]

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.


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From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia <djamel4009 at 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.reggad at 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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