I have calculate the lattice thermal conductivity using phono3py and quantum espresso. Now, I have to calculate and plot the Gruneisen parameter, phonon lifetime and group velocity to explain the results of lattice thermal conductivity that i have obtained. Please help me out to get out of this problem.
Dear Jaspreet Singh ,
First, you need to calculate the force constants (2nd & 3rd order FCs).
https://phonopy.github.io/phono3py/qe.html#qe-interface
after caculate the force constant you can make a setting.conf file and put every command that you are looking for.
for you, it can be like this :
____________________________________________
DIM = XXX #your supercell dimension
PRIMITIVE_AXES = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0
MESH = 11 11 11
BTERTA = .TRUE. #lattice thermal conductivity using RTA
READ_FC2 = .TRUE.
READ_FC3 = .TRUE.
GRUNEISEN = .TRUE.
_________________________________
after running the phonopy there will be a kappa-mXXXX.hdf5
and using that you can simply calculate and plot phonon life time with:
phono3py-kaccum --qe --pa="F" -c Si.in kappa-mXXXX.hdf5
you can also find more information in here:
https://phonopy.github.io/phono3py/auxiliary-tools.html
Bests,
Nima
Follow this link.
You will get the step by step tutorial there.
https://phonopy.github.io/phonopy/qe.html
In addition to all the interesting answers, this blog also offers an answer, Dr. Jaspreet Singh
The author of the blog provides feedback on two different methods to calculate the Gruneisen parameter, that is, as a function of ω under the harmonic approximation, or as a function of T under the quasi-harmonic approximation.
Best Regards.
How to plot the Gruneisen parameter, phonon lifetime and group velocity from shengbte output file?
Nima Ghafari Cherati after getting 2nd and 3rd order force constant.Also make setting.conf file. Which command should I use for running this file for getting phonon relaxation time and Gruneisen parameter.
Please give your valuable response
Dear Anisha Lamba ,
you should use the bold command in your setting.conf file:
GRUNEISEN = .TRUE. for getting the Gruneisen parameter
BTERTA = .TRUE.
solves the Boltzmann transport equation using relaxation time approximation and gives you the kappa-mxxx----.hdf5 file as output.
By using another auxiliary tool in phono3py and below command you can calculate the phonon lifetime :
phono3py-kdeplot kappa-m111111.hdf5
for this tool, you can set your own temperature, density resolution, cutoff, drawing region, and color map for phonon lifetime.
phono3py-kdeplot --temperature=300 --nbins=200 --cmap="OrRd" kappa-m111111.hdf5
Bests,
Nima
Ismail Shahid Hi, you used shengBTE for thermal conductivity.. did you tried phono3py?? if yes i just want to know which one is more handy in term of time and resourses???
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