regarding static dielectric constant

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sdeepmanav
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regarding static dielectric constant

#1 Post by sdeepmanav » Fri Aug 28, 2020 10:11 am

Dear VASP Users,

I calculated the frequency dependent dielectric function within in IPA. Is it possible to extract the static dielectric constant value from frequency dependent dielectric function at zero frequency ? or DFPT is only the way to compute static dielectric constant? Can someone let me know about it?

Thanks and regards

Sandeep

merzuk.kaltak
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Re: regarding static dielectric constant

#2 Post by merzuk.kaltak » Tue Sep 01, 2020 7:50 am

With LOPTICS=.TRUE. in the INCAR you can find the frequency dependent dielectric function in the OUTCAR or vasprun.xml file including the zero-frequency value. In case you are interested in the macroscopic static dielectric tensor we refer you to our Wiki entries:

wiki/wiki/index.php/LEPSILON
wiki/index.php/LCALCEPS

The latter is an alternative to the DFPT method (selected with LEPSILON) and uses the "perturbation expansion after discretization" (PEAD) method.

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