Exploring the potential-energy surface for solid-state structures

3 Exploring the potential-energy surface for solid-state structures 

We saw in Section 3.3 how we can use the forces to find the lowest energy arrangement for a given (isolated) molecule. The same general scheme applies to optimizing a solid-state structure, except that in addition to optimizing the atomic positions, we can also optimize the unit-cell vectors, which in turn define the optimized unit-cell volume. 

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