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geometry optimization – geometry: E(V) and EOS

Finding the ground state geometry is useful, yet it does not stop there. By doing a bit of extra work, you can construct an energy-versus-volume curve ( E(V) ), and fit an Equation Of State (EOS) through it — this will give access to the bulk modulus (or inverse compressibility), and important elastic property of a crystal. These documents tell you how:

Once done, tell us how this worked out for you :

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