Re: [Wien] Beween non spin polarized and spin polarized calculations

[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> 
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> 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-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel 
slamnia <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> 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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