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
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