Equation-of-State and Pressure

Thank you very much for your attention to this issue! I'm glad it's not my understanding that's wrong. I've already begun implementing your proposed approach.

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