[Wien] Beween non spin polarized and spin polarized calculations

[Xavier Rocquefelte]

Hummm ... Here are many options ... choose the one you like ;)

1/ You consider the importance to have hybrid functional to properly 
describe the atomic structure. If not, optimize using regular DFT and 
then estimate the property of interest with hybrid functional using to 
optimized structure in regular DFT.

2/ You really want to optimize the geometry in hybrid because your 
system requires such a level of accuracy:

2.a. you implement the optimization using hybrid functional in WIEN2k 
and all the community will be happy of such a contribution

2.b. you use a plane-wave code (the one you like) and you optimize in 
hybrid. Then you use this optimized structure in WIEN2k to simulate a 
specific property or to do an accurate analysis.

Regards,

Xavier

Le 21/11/2019 à 16:41, djamel slamnia a écrit :
> 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 :
>
>
> 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 Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, 
> Algeria
> Tel: +213(0)561861963 - Algeria
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-- 
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
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