Is the static dielectric tensor given in cartesian coordinates in real space?

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
tomasz.w
Newbie
Newbie
Posts: 3
Joined: Tue Apr 12, 2016 2:06 am
License Nr.: 5-2346

Is the static dielectric tensor given in cartesian coordinates in real space?

#1 Post by tomasz.w » Tue Jun 09, 2020 10:13 am

Dear all,

I have a question concerning the static dielectric tensor ( INCAR: LEPSILON = .TRUE.) .
In the OUTPUT file the static dielectric tensor is written after below heading:

HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
7.750898 0.000000 -0.005793
0.000000 7.748910 0.000000
-0.005804 0.000000 5.882622
------------------------------------------------------

What is the basis of this tensor?
Is it given in cartesian coordinates or in lattice vector basis in real or reciprocal space?
Thank you in advance for the solution.

Best regards,
Tomasz Woźniak

merzuk.kaltak
Administrator
Administrator
Posts: 277
Joined: Mon Sep 24, 2018 9:39 am

Re: Is the static dielectric tensor given in cartesian coordinates in real space?

#2 Post by merzuk.kaltak » Fri Aug 21, 2020 8:28 am

Dear Tomasz,

The tensor is given with respect to the reciprocal basis.

Post Reply