[Wien] Beween non spin polarized and spin polarized calculations

[djamel slamnia]

 so what  i have to do  now ???  thanks in advance
    Le mercredi 20 novembre 2019 à 15:42:59 UTC+1, Tran, Fabien <fabien.tran at tuwien.ac.at> a écrit :  
 
 #yiv2129707634 #yiv2129707634 --P{margin-top:0;margin-bottom:0;}#yiv2129707634 
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-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 LaboratoryFaculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, AlgeriaTel: +213(0)561861963 - Algeria
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