total (ionic + electronic) macroscopic dielectric tensor using LEPSILON
Posted: Tue Jun 12, 2012 1:12 am
Using IBRION=8 and LEPSILON = TRUE with VASP5.2.12r2, I can calculated both the
"MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)"
and the
"MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION"
The latter is related to the born-effective charges. I was wondering if someone who is familiar with the theory of the latter can tell me whether I can simply add the two tensors to get the
correct total macroscopic static dielectric tensor.
Given the subtle nature of linear response theory, I realize the answer could easily be no.
Thank you
"MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)"
and the
"MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION"
The latter is related to the born-effective charges. I was wondering if someone who is familiar with the theory of the latter can tell me whether I can simply add the two tensors to get the
correct total macroscopic static dielectric tensor.
Given the subtle nature of linear response theory, I realize the answer could easily be no.
Thank you