[Wien] Beween non spin polarized and spin polarized calculations
djamel slamnia
djamel4009 at yahoo.fr
Fri Nov 22 11:52:01 CET 2019
the chemical composition are Cu2MnZrSe4 Cu2MnZrS4
Le vendredi 22 novembre 2019 à 09:33:40 UTC+1, Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr> a écrit :
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> 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> 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> 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> on behalf of djamel
> slamnia <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> 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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