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 ??
dielectric tensor
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lamoen
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dielectric tensor
Last edited by lamoen on Wed Feb 23, 2011 8:49 am, edited 1 time in total.
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support_vasp
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Re: dielectric tensor
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