Dear all, I have done DFT+U calculations in a semi-empirical way by increasing U parameter until the magnetic moment (M) equal to experimental value was obtained along with a phase transition from metal to insulator, as seen in experiment. All physical findings are reasonable, except total energies. By increasing U and reaching to experimental M, total energy is increasing too. I expected the lowest total energy for it!
Best regards, F. Marsusi, Department of Physics, Amirkabir University of Technology. -- This email was Anti Virus checked by Security Gateway.
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