> 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...
As far as I understand, it is 100 > 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... The intensity is in arbitrary units. This factor was used just to match the arbitrary units from two codes (Lanczos and Davidson). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of José Xavier via users <[email protected]> Sent: Thursday, May 18, 2023 11:08:21 PM To: Quantum ESPRESSO Users Forum Subject: [QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3) 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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