Hello, I'm trying to compare refractive index spectra calculated with epsilon.x and TDDFpT with the turbo_lanczos code. My system is a periodic supercell, I am using PBEsol functional, Gamma-only sampling and norm-conserving PPs.
>From the output of epsilon.x, I calculate refractive index n as follows: n = np.sqrt(np.sqrt(np.square(eps_real_iso)+np.square(eps_imag_iso)+eps_real_iso)) # eps_real_iso and eps_imag_iso are averages of the spatial components of real and imaginary epsilon Now, how do I convert the complex susceptibility chi (from the output of turbo_lanczos) to epsilon? I know that in principle epsilon = 1 + chi, but then the results don’t make sense. Am I missing some unit conversion or something else? Moreover, turbo_lanczos is complaining it hasn’t got enough information to compute S - what could be the cause of this? Thanks, Michal Krompiec Merck KGaA
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