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.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> <mailto: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> <mailto:fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia <djamel4...@yahoo.fr> <mailto: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> <mailto: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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org  : Registration opening soon, see you there!

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at  <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST 
at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org  : Registration opening soon, see you there!

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to