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Spin splitting with DFT+U method Date: 2023/03/05 10:18 Name: Vipin Kumar Dear Prof. Ozaki, I have a basic question related to the DFT+U band structure. I calculated the band structure of 2D VCl2 with DFT+U. I took the .dat file from the openmx viewer. The bandstructure is a spin splitter means the spin non-degenerate system. In some cases, both spin overlaps mean spin degenerate system. Is it possible to calculate the spin unpolarized band structure with DFT+U. Regards, Vipin

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Re: Spin splitting with DFT+U method ( No.1 ) Date: 2023/04/12 13:02 Name: T. Ozaki Hi, Yes, one can perform the DFT+U calculation with the restriction of spin unpolarized state. Even for such a case, the potential is calculated by Eq. (20) in the paper https://www.openmx-square.org/tech_notes/LDA+U.pdf Regards, TO

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