Please: Do all the examples from our wien2k-workshop (from
www.wien2k.at) first ! Learn how to run WIEN2k properly on small examples.
I guess you do all wrong. A wrong command (even one soingle letter) can
spoil the calculations.
a) If your compound is metallic, it is very doubtful that a hybrid
calculation is good. Hybrid-DFT is not good for metals.
b) runsp_lapw -hf -ec -f 1 0.0001 -cc 0.001 -NI
This command has several errors. What should that be:
-ec -f 1 0.0001 ????
And I doubt that a non-parallel (without -p) calculation runs
meaningfully for 200 cycles with -hf. This would run VERY long, unless
your k-mesh is very small.
c) You said you did geometry optimization "successfully" ! ?
did you use runsp -min -fc 1 ... for this purpose ???
Did you check that the forces were small at the end in your case.scf
file ???
Am 21.11.2019 um 20:51 schrieb djamel slamnia:
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>
<mailto: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
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