Dear All, I am dealing with a cubic 3D perovskite system. With its original lattice parameters, the system shows negative frequencies. At some 1% lattice strain, the system becomes dynamically stable (no +ve frequency).
My question is: Should I calculate elastic constant at the lattice parameters where the system is dynamically stable or should I consider the case with its original lattice parameters (fully optimized geometry with no strain)? Thank you Fatima
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