Dear Wien Users I have used the PBE+U method (with U=4.5 eV) to determine the magnetic ground structure which is AFM1 for 3d compound. I have succeded to get this magnetic ground state but the problem is that I have got a gap bigger than the expermimental one (0.1 and 1.3 eV).
Now, I want to know how to use the mBJ method to determine the magnetic ground structure with a gap close to the experimental one. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret 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