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I applied the “Oxide” Potential to a Mg hcp crystal system, but the simulation shrank the system. Why?

April 26, 2017applied crystal HCP MG oxide potential shrank simulation system

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I applied the “Oxide” Potential to a Mg hcp crystal system, but the simulation shrank the system. Why?

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[A] The “Oxide” potential may only be used with oxide systems. It cannot be used for metal system, even though the potential file may include a metal element’s name. For example, it is appropriate to use the “Oxide” potential library when studying Magnesium Oxide. But even though this library has some parameters for Mg it should not be used to study a pure Mg metal system.