Equation-of-State and Pressure

For the purpose of finding the minimum energy structure to then do Raman calculations, it is.

EOS gives you much more than that of course: the p(V) or, equivalently, V(p) relation (i.e. structure as a function of pressure), the bulk modulus K(p), and allows to compute the enthalpy H(p).

Sorry, I have been working fiercely on these cases, must have overwritten many times. Several EOS cases run out of cycles such as this after 102 cycles abive, including this one when I start range at 0.92 lattice constant (according to the online manual examples). Some of these problems went away when I narrowed the range, e.g. start at 0.96