Remember that you can find the input files and reference output files in my github: github.com/qua...
Пікірлер: 31
@user-gj1ye7ti2j5 жыл бұрын
Thank you! Really cool that you help people. It was very interesting and informative, most importantly useful!
@nigussiebirhanu97624 жыл бұрын
It is a very important tutorial. I update my skill with this tutorial thank you so much
@seongcheolchoi71624 жыл бұрын
Thank you so much for sharing such a great series of tutorial videos.
@Simon-ed6zc5 жыл бұрын
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.
@SAJALPHYS20 күн бұрын
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-official88945 жыл бұрын
Very nice sir. Thanks a lots for this nice video.
@eeshaandharia35113 ай бұрын
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?
@kinawy1004 жыл бұрын
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?!
@mtfmorsh4 жыл бұрын
Thank you so much
@TheSpinninHead4 жыл бұрын
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?
@lynx10294 жыл бұрын
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?
@nagarjunapatra95163 жыл бұрын
it was really helpful for me .can you help in calculating joint density of states jdos its codes and outputs ..
@hima79013 жыл бұрын
thank you so much
@djamelbz38882 жыл бұрын
Bravoo
@ilyasct66034 жыл бұрын
How to calculate absorption coefficient from the out put file
@swetadas70183 жыл бұрын
can we calculate the emission spectrum using quantum espresso package
@user-gj1ye7ti2j5 жыл бұрын
turbo_lanczos.x and turbo_spectrum.x not exist, how can i download its?
@kleutonantunes78542 жыл бұрын
turboTDDFT is not extended to metals ?
@c3poxibalba4 жыл бұрын
Thanks. But I have a question. How I can obtain the C6H6 plotS.dat file ?????
@atoosagonabadi37354 жыл бұрын
I have the same Q since the QE itself does not give me this plotS.dat
@laestudillo-wong3 жыл бұрын
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.
@atoosagonabadi37354 жыл бұрын
how did you get the plots.dat?
@darknights6272 жыл бұрын
Do you know why I got this error: Error in routine read_b_g_z_file (1):
@kaisawang84332 жыл бұрын
Hi, I have the same error. Have you solved it? Thank you
@darknights6272 жыл бұрын
@@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'
@kaisawang84332 жыл бұрын
@@darknights627 Thank you. I will try it tomorrow
@user-gj1ye7ti2j5 жыл бұрын
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-vm6ii8of1d5 жыл бұрын
@@realquantumnerd thanks!
@user-gj1ye7ti2j5 жыл бұрын
@@realquantumnerd Hi, thank you again. Can you recommend programs for creating heterostructures? Can we use QE for DFT calculations heterostructures?
@user-gj1ye7ti2j5 жыл бұрын
@@realquantumnerd Ok, thanks. Will try further.
@haitham45454 жыл бұрын
I can't see his answer, can you please tell me how :)?