As Xavier said, you cannot optimize positions (MSR1a/MSEC3a/Port) with a hybrid. You can only optimize for the simpler GGA's with -orb or -eece, then use these positions.
On Thu, Nov 21, 2019 at 11:04 AM djamel slamnia <djamel4...@yahoo.fr> wrote: > 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> <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> > <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of djamel slamnia > <djamel4...@yahoo.fr> <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> <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 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M5-eDryUYHSM0EyzrgOIvquzhD2bh_-aVy91C6Ipeko&s=bBrD42N2fqruav3KZZJ_4srEBOD0c9U2ZW_P2V7oYZM&e=> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M5-eDryUYHSM0EyzrgOIvquzhD2bh_-aVy91C6Ipeko&s=W0XH7-Q8rs3BaFgDsBtJaTWFK9QoJafSbDTkI6R6qMw&e=> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M5-eDryUYHSM0EyzrgOIvquzhD2bh_-aVy91C6Ipeko&s=bBrD42N2fqruav3KZZJ_4srEBOD0c9U2ZW_P2V7oYZM&e=> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M5-eDryUYHSM0EyzrgOIvquzhD2bh_-aVy91C6Ipeko&s=W0XH7-Q8rs3BaFgDsBtJaTWFK9QoJafSbDTkI6R6qMw&e=> > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M5-eDryUYHSM0EyzrgOIvquzhD2bh_-aVy91C6Ipeko&s=bBrD42N2fqruav3KZZJ_4srEBOD0c9U2ZW_P2V7oYZM&e=> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M5-eDryUYHSM0EyzrgOIvquzhD2bh_-aVy91C6Ipeko&s=W0XH7-Q8rs3BaFgDsBtJaTWFK9QoJafSbDTkI6R6qMw&e=> > > -- > ------------------------ > Institut des Sciences Chimiques de Rennes (ISCR) > Univ Rennes - CNRS - UMR6226, > Francehttps://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier > > <https://urldefense.proofpoint.com/v2/url?u=https-3A__iscr.univ-2Drennes1.fr_cti_people_permanent-2Dstaff_rocquefelte-2Dxavier&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=M5-eDryUYHSM0EyzrgOIvquzhD2bh_-aVy91C6Ipeko&s=vN60k-JTFJ9E5Ac-JMA_2aS83cs7MWQxb6ZQj5ZCkEA&e=> > ------------------------ > ICAMM2019 : VASP Workshop and International Materials Modelling Conf > June 26-July 3 2019, Rennes Franceicamm2019.sciencesconf.org : Registration > opening soon, see you there! 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