Dear Sreekar, Could you please clarify why, in your opinion, energy/(unit cell volume) vs (unit cell volume) should give the minimum but not energy vs (unit cell volume)? Since you are trying to find the gs lattice constant, I am assuming you consider harmonic approximation around gs lattice parameter. So You'll expect to see a parabola in energy vs volume graph, as energy is proportional to (vol-v0)^2 around equilibrium(v0). In principle if you draw energy/vol vs vol, you should see energy/vol proportional to vol+v0^2/vol, which I think should still have a minimum.But why would you do that, since you are looking for the configuration with minimum energy? If this doesnt satisfy you, you can always use an equation of state fitting. Thats is my understanding of the issue, I'd be more than glad if somebody corrects me. emine kucukbenli, Sissa, Italy
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