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
total (ionic + electronic) macroscopic dielectric tensor using LEPSILON
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dhfphysics
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total (ionic + electronic) macroscopic dielectric tensor using LEPSILON
Last edited by dhfphysics on Tue Jun 12, 2012 1:12 am, edited 1 time in total.
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support_vasp
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Re: total (ionic + electronic) macroscopic dielectric tensor using LEPSILON
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