the chemical composition are Cu2MnZrSe4    Cu2MnZrS4  
    Le vendredi 22 novembre 2019 à 09:33:40 UTC+1, Xavier Rocquefelte 
<xavier.rocquefe...@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 
<pbl...@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.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
      
  _______________________________________________
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
 -- 
------------------------
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
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

Reply via email to