11 November 2020 1 1K Report

Dear RG-Users

I want to calculate the frequency dependent dielectric tensor with ABINIT. I produced the following data sets (DS):

  • 1 DS for ground state calculation
  • 2 DS for response function calculation of d/dk wave function (at Q=0)
  • 3 DS for response function calculation of Q=0 phonons and electric field pertubation
  • 4 DS for calculation of Strain Pertubation of Q=0
  • 5-11 DS for the calculation of the dynamical matrix at wavevectors other than Gamma

I thought I can merge the datasets 3 to 11 and than calculate the full dielectric tensor with anaddb and dieflag 4, elaflag 3, instrflag 1

Has somebody more experience with calculation dielectric properties with ABINIT?

Thanks for any help

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