Frequency Dependent Dielectric Tensor

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dscullion12
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Frequency Dependent Dielectric Tensor

#1 Post by dscullion12 » Wed Dec 13, 2017 7:14 pm

Dear VASP users,

Is there a way to calculate the frequency dependent dielectric tensor in VASP with ionic contributions. Figure 2 in a recent paper:

https://www.nature.com/articles/srep286 ... -chemistry

claims to have to done so using DFPT but I am unsure as to what combination of tags to use. Any help would be greatly appreciated.

Kind regards,

Declan

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Re: Frequency Dependent Dielectric Tensor

#2 Post by admin » Thu Dec 14, 2017 2:50 pm

This is a new feature, starting in version 5.4.3, but not documented
(the documentation will appear soon).
You need to merge electronic and ionic dielectric function.
The ionic dielectric function can be calculated in two ways:
1. DFPT (faster). IBRION=8; LEPSILON=.TRUE.
calculated dielectric function is in vasprun.xml
2. Finite differences (slower). IBRION=6; LPEAD=.TRUE; LCALCEPS=.TRUE.

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