Hello all,

I would like to predict the transition temperature from an ordered phase to a disordered phase for a binary substitution alloy using DFT. Using ATAT I have generated an SQS structure having 108 atoms and calculated energies for both the structures implementing vasp 5.4. However it seems that the disordered phase has a lower energy than the ordered phase. Am i going in the right direction?

If anyone can guide me towards solving the transition temperature problem it would be much appreciated.