If you want our help we need to have details about your system.
Then we can advice you concerning the best strategy.
Best Regards
Xavier
Le 21/11/2019 à 18:02, djamel slamnia a écrit :
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.rocquefe...@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.t...@tuwien.ac.at> <mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at>
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel
slamnia <djamel4...@yahoo.fr> <mailto: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> <mailto: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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________ Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the
MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there!
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there!
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
