[Pw_forum] total energy in DFT+U

[FARAH MARSUSI]

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.​
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