[Wien] Beween non spin polarized and spin polarized calculations

Thu Nov 21 18:06:00 CET 2019

As Xavier said, you cannot optimize positions (MSR1a/MSEC3a/Port) with a
hybrid. You can only optimize for the simpler GGA's with -orb or -eece,
then use these positions.

On Thu, Nov 21, 2019 at 11:04 AM djamel slamnia <djamel4009 at yahoo.fr> wrote:

> thanks a lot Mr XAVIER for
>  i'm traying hard to do option 2.a minimisation position with hybrid
> functionel but the process did not converged after more than 200 iteration
> ??
> can you Suggests me solutio
> Le jeudi 21 novembre 2019 à 16:51:45 UTC+1, Xavier Rocquefelte <
> xavier.rocquefelte at univ-rennes1.fr> a écrit :
>
>
> 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> <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>
> <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia
> <djamel4009 at yahoo.fr> <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> <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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Northwestern University
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