I am very grateful to communicate with you
my compound is quaternary all atoms are d-Orbitals of transition metal
i did the geometry optimisation successfuly Now i'm trying to do minimisation
of position with hf after i intialisation init_hf_lapw i filled nband i
did this ( runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI)but with more then 200
iterations never get convegence ???
Le jeudi 21 novembre 2019 à 18:27:12 UTC+1, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr> a écrit :
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> a écrit :
#yiv7671949476 --P{margin-top:0;margin-bottom:0;}#yiv7671949476
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> on behalf of djamel
slamnia <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> 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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