Project: 8 (TDDFT) Optical spectrum of benzene C6H6 | Quantum Espresso Tutorial 2019

Remember that you can find the input files and reference output files in my github:
github.com/qua...

[@user-gj1ye7ti2j]

Thank you! Really cool that you help people. It was very interesting and informative, most importantly useful!

[@nigussiebirhanu9762]

It is a very important tutorial. I update my skill with this tutorial thank you so much

[@seongcheolchoi7162]

Thank you so much for sharing such a great series of tutorial videos.

[@Simon-ed6zc]

Hello, thanks for the tutorials. After following all the steps I do not have the C6H6.plot_S.dat file. I lack the experience with QE to find the problem.

[@SAJALPHYS]

Thank you sir for your very illuminating video lectures. I am new in this field. How to make ready my system for TDDFT? Please help me.

[@dr.pankajkandwal-official8894]

Very nice sir. Thanks a lots for this nice video.

[@eeshaandharia3511]

Hi everyone @QuatumNerd I have a question. I have used ipol =4 to calculate absorption, now It only writes the average of all three absorption directions, but I want it to be resolved in XX and YY directions separately. How to do that?

[@kinawy100]

Thank you so much for such a beautiful playlist. I have an issue regarding the turbo_lanczos.x program, it shows me "killed" after a while from starting the calculations. I use the series version of Quantum Espresso. Any help solving this issue?!

[@mtfmorsh]

Thank you so much

[@TheSpinninHead]

Thank for this useful video. I need a plot between absorption coeff. vs wavelength. How to get that? For molecules, what are the units of Abs. coeff. by QE?

[@lynx1029]

Hi, thanks for helpful tutorials. I have question- can i apply this process only for molecule( molecule in a box) scenario with only gamma point? What if i have a periodic solid such as bulk MoS2 with more than gamma point, Can you help pls?

[@nagarjunapatra9516]

it was really helpful for me .can you help in calculating joint density of states jdos its codes and outputs ..

[@hima7901]

thank you so much

[@djamelbz3888]

Bravoo

[@ilyasct6603]

How to calculate absorption coefficient from the out put file

[@swetadas7018]

can we calculate the emission spectrum using quantum espresso package

[@user-gj1ye7ti2j]

turbo_lanczos.x and turbo_spectrum.x not exist, how can i download its?

[@kleutonantunes7854]

turboTDDFT is not extended to metals ?

[@c3poxibalba]

Thanks. But I have a question. How I can obtain the C6H6 plotS.dat file ?????

[@atoosagonabadi3735]

I have the same Q since the QE itself does not give me this plotS.dat

[@laestudillo-wong]

You can use awk package to filter S(E) line in the file C6H6.plot_chi.dat. For me, I type “ awk ‘/S/ { print $2,$3}’ C6H6.plot_chi.dat” in terminal. This print all the values with S(E) in the terminal, contained in the file. After, you can add “ > C6H6.plot_S.dat” to safe in a file and, you can continue with the tutorial.

[@atoosagonabadi3735]

how did you get the plots.dat?

[@darknights627]

Do you know why I got this error: Error in routine read_b_g_z_file (1):

[@kaisawang8433]

Hi, I have the same error. Have you solved it? Thank you

[@darknights627]

@@kaisawang8433 Yes, or at least I did not get it again. In my case, I had to copy the files produced by turbo_lanczos.x into XXX.save directory that was produced by scf run. Then in the turbo_spectrum.x input file I had to specify the location of these files like this: './XXX.save'

[@kaisawang8433]

@@darknights627 Thank you. I will try it tomorrow

[@user-gj1ye7ti2j]

Hi! Where you find information of atomic position for composition? if we need construct thin layer Bi2Se3, Bi2Te3...etc (just like you made with Si (+H) "Project 9"). May be you know methods or sources with such information? Thank you!

[@user-vm6ii8of1d]

@@realquantumnerd thanks!

[@user-gj1ye7ti2j]

@@realquantumnerd Hi, thank you again. Can you recommend programs for creating heterostructures? Can we use QE for DFT calculations heterostructures?

[@user-gj1ye7ti2j]

@@realquantumnerd Ok, thanks. Will try further.

[@haitham4545]

I can't see his answer, can you please tell me how :)?