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The question is simple: should I include magnetism in formation energy calculation (DFT) when I know that system is magnetic? If so, how to do that? Magnetism affects many of parameters (in...
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Suppose that I have crystalline system made of 2 species, let say A and B (e.g. NaCl). I've built a supercell and I want to substitute individual element C in place of A or B (only one atom at a...
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