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

2023-05-26 Thread José Xavier via users
Dear Dr. Timrov, Thank you again for your help. So, since the aim was to compare the absorption curve obtained with epsilon.x, turbo_Lanczos, and turbo_Davidson, the value was relevant. Ok. One last question.  Can I use the values obtained with Turbo_Lanczos to plot the other optical properties

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

2023-05-27 Thread José Xavier via users
Dear Dr. Timrov,  Thank you again. You have helped me a lot. I'll read the references you suggested.  In the hands-on, the spectrum (absorption, I believe) is plotted just using the ômega (in eV) and the imaginary dielectric constant. Why? Isn't it necessary another data? Besides, converting t

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

2023-05-30 Thread José Xavier via users
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" fr