[Wien] query for elastic constants

[fatima DFT]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210917/42dad953/attachment.htm>