Ionization- and cohesive-energy errors arising from norm-conserving pseudopotentials

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Abstract
Norm-conserving pseudopotentials are constructed to yield exact eigenvalues for an atom or ion in a particular configuration and nearly correct eigenvalues for other configurations or for crystals containing the atom. This does not guarantee that ionization energies or cohesive energies will be accurate. We here calculate and compare all-electron and pseudopotential total valence energies for Mo atoms and ions in several configurations. We find a huge error in the sixfold ionization energy but very small to small errors in the onefold ionization and cohesive energies.