New answers tagged numerical-convergence
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Can the the relaxed energy of a material system (eV/atom) computed by DFT using VASP be positive?
When DFT is being used for electronic structure energy calculations, a negative energy would be indicative of bound electrons. There's nothing physically, chemically or mathematically illegal about ...
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Can the the relaxed energy of a material system (eV/atom) computed by DFT using VASP be positive?
Firstly, by expressing the energy per atom (eV/atom), it allows for a more convenient comparison between different materials or systems, as it provides a measure of the energy on a per-atom basis. ...
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