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 <[email protected]> on behalf of djamel slamnia <[email protected]> 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 <[email protected]> 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 [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
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