Hello. all users.! Always thank you for your kindness!
I'm calculating the thermal conductivity of silicon by EMD green-kubo method using fix ave/corr command.
And here is the question.
In some papers such as The Journal of Chemical Physics 143, 154703 (2015), or Nano Lett. 2017, 17, 1269−1276,
they plot the thermal conductivity in terms of correlation time.
Can I get such plot of thermal conductivity from J0Jt.dat file? (I set the fix _ave/corr command to defalut value.)
Give me a hand!
No, that is simply a plot of kappa as a function of the correlation time, ie. the evolution of a time-integral with increasing values of t.
Just perform step-wise numerical integration of the data contained in the J0Jt.dat file, multiply that by the appropriate scaling factor from the Green-Kubo formula, and you’re all set.
First of all, thank you and Thank you for your kindness!!
It would be very helpful to me!
Sorry, but I want to ask two more question!
1.
Then, I would like to know if there is command in LAMMPS which performs to plot J0Jt .dat file in terms of the evolution of a time-integral with increasing values of time t ,
or if I have to plot by using another tools like Gnuplot, Origin, etc..??
2.
If I have to use multiple fix ave/correlate command, does it take more time to finish the calculation?
How can I solve this problem?
Sorry, and Thank you your interest!!
Thank you!
First of all, thank you and Thank you for your kindness!!
It would be very helpful to me!
Sorry, but I want to ask two more question!
1.
Then, I would like to know if there is command in LAMMPS which performs to plot J0Jt .dat file in terms of the evolution of a time-integral with increasing values of time t ,
or if I have to plot by using another tools like Gnuplot, Origin, etc..??
I may be wrong, but I don’t think that lammps can generate images of plots.
2.
If I have to use multiple fix ave/correlate command, does it take more time to finish the calculation?
It *will* be more compute intensive - but the additional overhead could be negligible. Just run some tests.