[QE-users] [SPAM] Dielectric function and absorption with Lanczos

José Xavier jxln_karate at yahoo.com.br
Sat Apr 22 00:18:10 CEST 2023


Dear QE users, 
I have to calculate the optical properties of a silicon unit cell, but I'm completely new to it.. 

I performed the SCF calculation with gamma K points (as in the hands on: https://gitlab.com/QEF/q-e/-/tree/develop/TDDFPT/examples/example02), and the Lanczos calculation with the following parameters: 

&lr_input
prefix = 'silicon'
outdir = './outdir'
/

&lr_control
itermax = 1000
ipol = 4
/

After, I ran the Turbo_Spectrum which created the silicon.plot_S and the plot_chi. 
I would like to plot the absorption data for the directions [001] [010] [100], what should I do to get the data to create these plots?
Besides, Where can I find the real and imaginary parts of the dielectric function in the files created to plot these data?
Thanks for your help!

José XavierUFRN
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