[Wien] Beween non spin polarized and spin polarized calculations

Thu Nov 21 20:51:37 CET 2019

 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> 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> 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia <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> 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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