[Wien] Beween non spin polarized and spin polarized calculations

djamel slamnia djamel4009 at yahoo.fr
Fri Nov 22 09:13:13 CET 2019


 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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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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