Dear Xavier, Thank you for the suggestion. I have actually performed GGA+U calculations using various values of U. But even with U = 6eV, Sm 4f states lies at an energy of -0.6 eV which shifts a bit to -0.7 eV when I increase the U to 10 eV. There are some papers in the literature where people have performed the calculations by keeping the rare earth 4f states in the core region using VASP. A recent example for Pr is shown here in this paper (Phys. Rev. B *99*, 245131). I had previously performed calculations by treating rare earth 4f states in the core region using VASP which is pretty easy as there is already a defined pseudo potential for this specific purpose only. But since I don't have access to VASP right now I want to know whether this can be done with Wien2k also or not? Any suggestions would be much appreciated.
Sincerely, Anup Pradhan Sakhya
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