... “pure”^5.1

In the case of pseudobinary alloys with spectator ions (e.g. the MgO-CaO system), the “pure” structures would correspond to the structures where the sublattice of interest is entirely filled with a single type of atom.

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... accuracy).^5.2

A key number to keep in mind is that an error of 25meV corresponds to 300K on a temperature scale.

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... interfaces.^5.3

If the simulation cell is commensurate with the unit cell of the phase under study, a requirement that the code automatically ensures.

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... zero.^5.4

Temperature steps in reciprocal temperature are not needed, because a two-phase equilibrium never extents up to infinite temperature.

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... parameters.^5.5

For efficiency reasons, the long range order parameters are only calculated when starting from an ordered phase.

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