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.
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?
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?
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?!
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?
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.
@@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'
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!
![Project: 3.3 Si band structure [detailed explanation] | Quantum Espresso Tutorial 2019](http://i.ytimg.com/vi/OWjSAMA0RYg/mqdefault.jpg)
Thank you! Really cool that you help people. It was very interesting and informative, most importantly useful!
It is a very important tutorial. I update my skill with this tutorial thank you so much
Thank you so much for sharing such a great series of tutorial videos.
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.
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.
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?
Very nice sir. Thanks a lots for this nice video.
How to calculate absorption coefficient from the out put file
Thank you so much
can we calculate the emission spectrum using quantum espresso package
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?
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?!
it was really helpful for me .can you help in calculating joint density of states jdos its codes and outputs ..
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?
turboTDDFT is not extended to metals
?
turbo_lanczos.x and turbo_spectrum.x not exist, how can i download its?
how did you get the plots.dat?
Thanks. But I have a question. How I can obtain the C6H6 plotS.dat file ?????
I have the same Q since the QE itself does not give me this plotS.dat
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.
Do you know why I got this error: Error in routine read_b_g_z_file (1):
Hi, I have the same error. Have you solved it? Thank you
@@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'
@@darknights627 Thank you. I will try it tomorrow
Bravoo
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!
@@realquantumnerd thanks!
@@realquantumnerd Hi, thank you again. Can you recommend programs for creating heterostructures? Can we use QE for DFT calculations heterostructures?
@@realquantumnerd Ok, thanks. Will try further.
I can't see his answer, can you please tell me how :)?
thank you so much