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

José Xavier jxln_karate at yahoo.com.br
Thu May 18 23:08:21 CEST 2023


Dear QE users, 
I'm new to optical properties calculation, and I want to ask If anyone could help me with two doubts about the Hands-on exercises in the https://gitlab.com/QEF/material-for-ljubljana-qe-summer-school/-/blob/master/Day-3/example6/
1- It is selected the ipol=1 in Lanczos file. The manual shows it as XX direction. Is it the 100 or 001 direction of the polarized light? I read a paper in which it is considered the 100, but in other forums, it was said that it is 001...
2- Why is the script used to plot the spectrum set to multiply column 4 (imaginary dielectric) by 0.000276? I understood that the ($2)*13.6 was set to convert Ry to eV, but I can't even guess the reason for the 0.000276...
Thanks for your help
Xavier
Universidade Federal do Rio Grande do Norte
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