[Wien] Beween non spin polarized and spin polarized calculations
Xavier Rocquefelte
xavier.rocquefelte at univ-rennes1.fr
Fri Nov 22 09:33:20 CET 2019
OK so you have transition metal elements surrounded by ligands (S, Se) ...
For copper, it depends if its oxidation state is +2 or +1, leading to 10
and 9 electrons in the Cu-3d states, respectively.
For Manganese you have to use DFT+U or DFT+onsite hybrid functional or
full hybrid if not metallic.
For zirconium, you should have no difficulties.
I cannot say more without the chemical composition ...
Le 22/11/2019 à 09:13, djamel slamnia a écrit :
> thanks Mr for replay
>
> my compounds one of them is metalic and the second is half metalic.
> both compounds containing d-Orbitals of transition metal (Cu ,Mn , Zr
> , S , Se)
> i thought that -hf module can be the best methode
>
> What do you suggest ??
> thanks in advance
>
> Le vendredi 22 novembre 2019 à 08:00:02 UTC+1, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> a écrit :
>
>
> 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.rocquefelte at univ-rennes1.fr
> <mailto:xavier.rocquefelte at 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.rocquefelte at univ-rennes1.fr
> <mailto:xavier.rocquefelte at univ-rennes1.fr>>
> > <mailto:xavier.rocquefelte at univ-rennes1.fr
> <mailto: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 <mailto:fabien.tran at tuwien.ac.at>>
> <mailto:fabien.tran at tuwien.ac.at <mailto: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
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>
> > <mailto:wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of djamel
> > slamnia <djamel4009 at yahoo.fr <mailto:djamel4009 at yahoo.fr>>
> <mailto:djamel4009 at yahoo.fr <mailto: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 <mailto:abde.reggad at gmail.com>>
> <mailto:abde.reggad at gmail.com <mailto: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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> --------------------------------------------------------------------------
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