Answer by Eric Taw for Density functional theory and oxygen spin
I don't have much experience with QE, but in VASP, which I imagine is pretty similar, oftentimes not setting an initial magnetization on each ion results in zero magnetic moments on those ions. This is...
View ArticleDensity functional theory and oxygen spin
I would like to perform single-point/geometry-optimization/NEB calculations on systems involving both molecular oxygens and adsorbed oxygens. Reductions by hydrogens are also involved.I am still...
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