[Wien] query for elastic constants

[fatima DFT]

I want to extend my question for band, doss, optical properties as well.

One important thing is that the total energy is more negative for the
original system by 0.65 eV when I apply 2.5% compressive strain and 2.8 eV
when I apply 5% compressive strain.

Thanks


On Fri, Sep 17, 2021 at 3:33 PM fatima DFT <fatimadft5 at gmail.com> wrote:

> 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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