My Community

Dear all,
I have calculated the dielectrric tensor of a supercell which also contains interstitial impurity atoms. Both the results with and without local field effects (called microscopic and macroscopic dielectric tensor) yield a non-symmetric tensor i.e. e.g. eps_xy is not equal to eps_yx.
The symmetry of the dielectric tensor follows from rather general thermodynamic arguments, therefore I don't understand why the calculations provide a non-symmetric tensor.

I assume you need some kind of thermodynamic averaging before you get the symmetric tensor ??

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP