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Questions about functionals Date: 2019/06/06 20:57 Name: Aleksey   <QuantumGuerrilla@protonmail.com> Dear developers! Thank very much you for your OpenMX! From my point of view still it lacks some functionals for more accurate calculations. A year or two ago, I saw that you had mBJ functional tested... From it and my experience with the program, I had questions: 1) When can we use the mBJ functional for more accuracy bandgap calculation? 2) What about functionals, such as PBESol, RPBE and hybrid PBE0, HSE03, HSE06 and B3LYP? 3) What you think about implementation vdW-DFT: optPBE-vdW, optB88-vdW, optB86b-vdW? And please turn on DFT_D by Grimme et al. within the Band solver :)

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