[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

[José Xavier]

Dear Dr. Timrov,

Thank you again!
I'll read the paper you suggested. 

I applied the equations I previously mentioned (M Jubair et al 2019 J. Phys. Commun. 3 055017) but the results were different I expected. I followed the steps in the hands-on to fill out the lanczos (changing the "itermax" from 1500 to 3000 and not including "restart_step"), and the spectrum (changing "itermax0" = 3000, "itermax" = 30000, and "end" = 5.0d0).

Real and Imaginary dielectric constants are:
https://imgbox.com/J5HLzRm3

Refractive index:
https://imgbox.com/xtDMWcN9

Absorption:
https://imgbox.com/gKOSojww

Loss function:
https://imgbox.com/9JdzXF6Z

Conductivity:
https://imgbox.com/7tbZ0EkT

Dielectric constants are close I expected, but the Absorption and Loss function are constantly increasing, while the other graphs are not returning to Y=0 after peaks. Could you please help me to understand what I'm doing wrong?


Thanks for your help

Xavier
Universidade Federal do Rio Grande do Norte