Dear A. Reggad Me and all other people are obviously waiting for a clear question, just "Why ?" is NOT a question someone is able to answer !
When I perform a GGA+U calculation on Fe with -orb and U and J set to Zero then the result (magnetic moment, energy, etc.) is the same (within the numerical accuracy defined by the convergence criteria) as the result without the -orb that is purely GGA, and that is what one expects. If you read the literature more carefully then you find that the self interaction cotrrection appears only in the fully localised double counting correction schemes but not in the arround mean field schemes. If you have a different result then provide the details about what you did. Most probably your calculation is not converged or you compare some apples with pears. What are the answers from your supervisor ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane Reggad [jazai...@gmail.com] Gesendet: Montag, 19. Dezember 2016 18:58 An: email@example.com Betreff: Re: [Wien] The self-interaction-correction still exists for U=0 Hello again I am wainting for an answer for my last question and I think Mr Novak is the most qualified to do that since he's whose implemented the approach LDA+U in the wien2k code. -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html